Gaussian 09 GINC-KIMIK2076 CBGUSER 000211569 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:11,12,10,8,9,24,22,23,17,18,20,21,15,16,5,6,4,7,19,13,14,3,1,2/E:(1,2)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:53OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s7;s8;s9;s1;s2s13;s13;s14;s15;s16s17;s2;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2215.inp" -scrdir="/scratch/" chk=000211569.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211569 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 7 13 14 19 4 5 6 7 25 26 8 27 28 9 29 30 10 31 11 32 33 12 34 35 36 37 38 39 40 41 42 43 44 14 15 16 17 45 18 46 18 47 48 20 21 22 49 23 50 24 51 24 52 53 1.4744 1.3669 1.4004 1.3906 1.497 1.5014 1.502 1.5417 1.1178 1.109 1.5385 1.1131 1.1105 1.5394 1.1112 1.1104 1.5205 1.1121 1.5252 1.1087 1.1096 1.5252 1.1087 1.1081 1.0996 1.094 1.0997 1.0959 1.0958 1.0967 1.0959 1.096 1.0965 1.4207 1.3995 1.3932 1.3989 1.093 1.4006 1.0895 1.3968 1.09 1.0875 1.3995 1.4074 1.3979 1.086 1.3926 1.0865 1.3977 1.0895 1.4024 1.0896 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 4 4 5 3 3 3 7 7 25 3 3 3 8 8 27 3 3 3 9 9 29 1 1 1 4 4 10 5 5 5 11 11 32 6 6 6 12 12 34 7 7 7 36 36 37 8 8 8 39 39 40 9 9 9 42 42 43 1 1 14 2 2 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 19 5 6 6 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 4 10 31 10 31 31 11 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 14 15 15 13 16 16 17 45 45 18 46 46 18 47 47 17 48 48 20 21 21 22 49 49 23 50 50 24 51 51 24 52 52 23 53 53 119.3037 118.1907 111.3042 111.0053 111.0941 108.8507 109.5113 113.5191 108.1251 111.2505 105.4081 109.6901 108.382 112.7937 109.1205 110.3311 106.4005 108.8893 109.2019 112.9543 109.1493 110.3636 106.1978 107.6063 101.3224 108.7755 113.7445 112.4606 112.1289 111.2085 109.5681 110.2726 110.2988 110.1082 105.2184 111.2811 109.4292 110.1051 110.3528 110.1352 105.372 111.4267 111.7892 110.855 108.4055 105.8476 108.2796 111.8469 111.8376 110.8873 107.5588 107.2003 107.2638 111.8519 111.8026 110.9848 107.5021 107.2662 107.1834 114.5096 126.2272 119.2631 121.5236 117.1572 120.9969 119.3771 120.4569 120.1558 119.1358 119.5202 121.3423 121.0874 119.1295 119.783 120.139 119.6136 120.2474 124.8492 112.6904 122.4212 118.052 120.9713 120.9763 118.1201 119.8148 122.065 120.7286 119.3907 119.8805 120.621 119.6067 119.7722 120.0569 120.0872 119.8558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 19 19 14 14 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 1 4 4 4 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 1 1 15 15 1 1 14 14 2 2 13 13 13 13 45 45 14 14 46 46 15 15 47 47 2 2 21 21 2 2 20 20 19 19 49 49 19 19 50 50 20 20 51 51 21 21 52 52 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 13 13 14 14 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 10 31 14 15 13 16 20 21 7 25 26 7 25 26 8 27 28 8 27 28 9 29 30 9 29 30 1 10 31 1 10 31 1 10 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 16 2 16 17 45 17 45 18 46 18 46 18 47 18 47 17 48 17 48 16 48 16 48 22 49 22 49 23 50 23 50 24 51 24 51 24 52 24 52 23 53 23 53 22 53 22 53 84.9482 -155.4235 -37.1405 172.9741 -7.0057 -72.7627 113.6971 -10.453 171.7852 154.4362 36.4195 -81.0729 -81.2633 160.7199 43.2275 -75.2949 165.6585 48.1178 160.4548 41.4082 -76.1325 155.9065 36.8091 -81.1147 -79.6739 161.2287 43.3049 -122.5167 126.099 -2.7422 -3.6282 -115.0125 116.1463 111.6655 0.2812 -128.56 179.9752 -57.8258 57.5327 -61.4338 60.7651 176.1236 55.1268 177.3258 -67.3157 -177.1424 -54.9219 60.4473 -58.0122 64.2084 179.5776 58.3387 -179.4407 -64.0715 -56.5336 -178.0106 61.0747 58.6224 -62.8546 176.2307 -172.368 66.155 -54.7597 -60.5488 60.1695 179.8475 177.6765 -61.6052 58.0728 61.9887 -177.293 -57.6151 -60.0298 60.5944 -179.7867 178.2854 -61.0904 58.5285 62.363 -177.0128 -57.3939 6.9837 -179.7226 -173.0351 0.2586 179.8977 -1.2607 -0.0811 178.7604 173.2314 -6.2958 -0.3449 -179.8721 -0.003 179.8639 -178.8481 1.0188 0.2568 -179.7544 179.7751 -0.2361 -0.0849 179.9263 -179.951 0.0603 -177.5414 2.6783 0.0122 -179.7681 177.724 -2.3661 -0.1 179.8098 0.0711 179.9046 179.8514 -0.3151 0.1057 -179.9445 -179.802 0.1479 -0.0651 179.8561 -179.8978 0.0234 -0.0262 -179.9476 -179.9759 0.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17569 LenP2D= 53509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00192 0.00253 0.00315 0.00386 0.00432 0.00436 0.00479 0.00487 0.00891 0.01038 0.01884 0.01946 0.01985 0.02006 0.02039 0.02046 0.02083 0.02092 0.02102 0.02103 0.02108 0.02112 0.02116 0.02118 0.02121 0.02125 0.02139 0.02141 0.02205 0.02530 0.03550 0.03582 0.03771 0.04185 0.04254 0.04467 0.04645 0.04789 0.04827 0.05183 0.05367 0.05411 0.05494 0.05530 0.05536 0.05547 0.05559 0.05676 0.05721 0.08013 0.08242 0.08297 0.09370 0.09425 0.09637 0.11920 0.12144 0.12980 0.13008 0.13099 0.15552 0.15796 0.15966 0.15986 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16008 0.16013 0.16020 0.16052 0.16144 0.16181 0.17644 0.18201 0.18751 0.20146 0.21650 0.21735 0.21986 0.22003 0.22076 0.22462 0.22527 0.23344 0.23576 0.24177 0.24396 0.24585 0.25138 0.25400 0.28121 0.28538 0.29004 0.29242 0.29762 0.29982 0.30087 0.31544 0.31981 0.32354 0.32368 0.32473 0.32583 0.32630 0.32666 0.32742 0.32792 0.32867 0.32906 0.33265 0.33545 0.33749 0.33863 0.34059 0.34081 0.34140 0.34148 0.34158 0.34360 0.34523 0.34751 0.34826 0.34859 0.34874 0.34997 0.35118 0.35203 0.35258 0.35304 0.36162 0.40504 0.41393 0.41597 0.41877 0.43790 0.44637 0.45051 0.45620 0.45709 0.45794 0.46010 0.46272 0.46563 0.47414 0.48876 0.57133 RFO step: Lambda=-2.31066189D-08. 1 2 3 0.00161357 0.00000111 0.00000000 0.00000037 0.00000002 0.00000002 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 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 2.82032 2.64292 2.68181 2.67607 2.81311 2.82054 2.81931 2.94308 2.08569 2.11332 2.91734 2.08956 2.11746 2.91650 2.09203 2.11741 2.89401 2.09588 2.91748 2.09075 2.09206 2.91843 2.09139 2.09261 2.08717 2.08936 2.08387 2.09118 2.09143 2.08759 2.09110 2.09107 2.08784 2.69562 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1.81748 1.88026 1.97543 1.90949 1.93443 1.94982 1.89687 1.92654 1.92482 1.90940 1.85399 1.95636 1.89146 1.92113 1.92610 1.90852 1.85769 1.92666 1.92413 1.93114 1.89072 1.88644 1.90380 1.94093 1.94238 1.93817 1.87884 1.88040 1.88030 1.94209 1.94108 1.93969 1.87869 1.88011 1.87928 2.02036 2.18132 2.08145 2.11297 2.06210 2.10396 2.09040 2.08784 2.10366 2.09657 2.06338 2.12324 2.10874 2.07885 2.09551 2.08513 2.09301 2.10504 2.15611 2.01429 2.11173 2.07675 2.09968 2.10673 2.08283 2.07550 2.12486 2.10803 2.08082 2.09431 2.10355 2.08415 2.09548 2.08346 2.09965 2.10007 1.42570 -2.72310 -0.66801 2.90458 -0.24847 -1.16115 2.07777 -0.28206 2.90872 2.82775 0.73774 -1.30387 -1.24489 2.94829 0.90667 -1.37175 2.81251 0.78679 2.70256 0.60363 -1.42208 2.72726 0.63638 -1.39344 -1.35109 2.84121 0.81139 -2.00112 2.24171 0.07521 0.10012 -1.94023 2.17645 2.11263 0.07227 -2.09422 3.09797 -1.05748 0.96926 -1.08841 1.03933 3.06607 0.92557 3.05330 -1.20314 -3.13776 -1.00789 1.01718 -1.04460 1.08527 3.11034 0.96676 3.09663 -1.16149 -1.09488 3.10003 0.99256 1.01814 -1.07013 3.10558 -3.11223 1.08268 -1.02479 -1.06172 1.03296 3.12763 3.10990 -1.07861 1.01606 1.07682 -3.11169 -1.01702 -1.05182 1.04258 3.13610 3.12139 -1.06739 1.02613 1.08361 -3.10517 -1.01165 0.07382 3.11576 -3.05701 -0.01507 -3.12576 -0.03830 0.00400 3.09146 3.06002 -0.08294 0.01523 -3.12773 0.00690 3.13458 -3.08007 0.04762 -0.00423 3.13993 3.13878 -0.00025 -0.00685 3.13215 -3.13440 0.00460 -3.09732 0.03809 -0.00757 3.12784 3.09933 -0.04596 0.00557 -3.13972 0.00352 3.13859 -3.13186 0.00320 0.00053 3.14056 -3.13726 0.00278 0.00242 3.13937 -3.13260 0.00435 -0.00447 -3.14142 3.13870 0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.006978 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.495347e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 7 13 14 19 4 5 6 7 25 26 8 27 28 9 29 30 10 31 11 32 33 12 34 35 36 37 38 39 40 41 42 43 44 14 15 16 17 45 18 46 18 47 48 20 21 22 49 23 50 24 51 24 52 53 1.4924 1.3986 1.4192 1.4161 1.4886 1.4926 1.4919 1.5574 1.1037 1.1183 1.5438 1.1057 1.1205 1.5433 1.1071 1.1205 1.5314 1.1091 1.5439 1.1064 1.1071 1.5444 1.1067 1.1074 1.1045 1.1056 1.1027 1.1066 1.1067 1.1047 1.1066 1.1065 1.1048 1.4265 1.416 1.4063 1.4146 1.0984 1.4149 1.0945 1.4125 1.0959 1.0948 1.4138 1.413 1.4132 1.0948 1.4107 1.0941 1.4143 1.0962 1.4161 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 4 4 5 3 3 3 7 7 25 3 3 3 8 8 27 3 3 3 9 9 29 1 1 1 4 4 10 5 5 5 11 11 32 6 6 6 12 12 34 7 7 7 36 36 37 8 8 8 39 39 40 9 9 9 42 42 43 1 1 14 2 2 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 19 5 6 6 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 4 10 31 10 31 31 11 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 14 15 15 13 16 16 17 45 45 18 46 46 18 47 47 17 48 48 20 21 21 22 49 49 23 50 50 24 51 51 24 52 52 23 53 53 119.2662 120.0312 111.5539 111.9869 112.165 113.4908 108.7517 110.9763 107.6233 109.0992 106.6164 113.8301 108.0438 110.7898 108.2459 109.3176 106.3 113.1535 108.3035 111.2867 108.0725 109.5852 106.1374 111.338 104.1315 107.7255 113.1859 109.4098 110.8364 111.7117 108.6814 110.3909 110.2828 109.3947 106.2318 112.0854 108.3735 110.0825 110.356 109.345 106.4391 110.386 110.2477 110.6494 108.3253 108.0851 109.0818 111.2052 111.2892 111.0485 107.651 107.7404 107.7348 111.2716 111.2136 111.1375 107.642 107.7236 107.6757 115.7584 124.9796 119.2588 121.0687 118.1451 120.5478 119.7697 119.6305 120.5266 120.1243 118.2213 121.6543 120.8236 119.1077 120.0639 119.4689 119.9211 120.6098 123.5357 115.4103 120.9927 118.9894 120.3013 120.7083 119.3372 118.9192 121.7432 120.7814 119.2228 119.9947 120.5246 119.4127 120.0627 119.3731 120.3009 120.3255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 19 19 14 14 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 1 4 4 4 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 1 1 15 15 1 1 14 14 2 2 13 13 13 13 45 45 14 14 46 46 15 15 47 47 2 2 21 21 2 2 20 20 19 19 49 49 19 19 50 50 20 20 51 51 21 21 52 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 13 13 14 14 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 10 31 14 15 13 16 20 21 7 25 26 7 25 26 8 27 28 8 27 28 9 29 30 9 29 30 1 10 31 1 10 31 1 10 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 16 2 16 17 45 17 45 18 46 18 46 18 47 18 47 17 48 17 48 16 48 16 48 22 49 22 49 23 50 23 50 24 51 24 51 24 52 24 52 23 53 23 53 22 53 22 81.6329 -156.0752 -38.3291 166.4552 -14.2016 -66.5133 119.0662 -16.2134 166.6149 162.0669 42.3201 -74.6536 -71.282 168.9712 51.9975 -78.5863 161.1578 45.0907 154.8598 34.604 -81.4632 156.2741 36.4834 -79.8164 -77.4063 162.803 46.5032 -114.7355 128.3626 4.2248 5.6517 -111.2501 124.6121 120.9619 4.06 -120.0777 177.5367 -60.5584 55.5761 -62.3211 59.5837 175.7183 53.0652 174.9701 -68.8954 -179.7461 -57.7182 58.3176 -59.8232 62.2047 178.2405 55.4175 177.4454 -66.5188 -62.7141 177.643 56.8868 58.3519 -61.2909 177.9528 -178.2927 62.0644 -58.6918 -60.8227 59.1932 179.2098 178.199 -61.785 58.2316 61.7093 -178.2748 -58.2582 -60.2598 59.7386 179.6896 178.8512 -61.1503 58.8007 62.097 -177.9046 -57.9536 4.2299 178.5168 -175.1533 -0.8664 -179.0903 -2.1859 0.2317 177.1361 175.3247 -4.754 0.874 -179.2048 0.3947 179.5995 -176.4814 2.7234 -0.242 179.9052 179.8395 -0.0133 -0.3935 179.4583 -179.5907 0.2611 -177.4569 2.1896 -0.4373 179.2093 177.5722 -2.6408 0.3223 -179.8907 0.2036 179.8298 -179.4414 0.1847 0.0298 179.9402 -179.751 0.1594 0.1391 179.8736 -179.4841 0.2504 -0.2574 -179.9918 179.8328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:11,12,10,8,9,24,22,23,17,18,20,21,15,16,5,6,4,7,19,13,14,3,1,2/E:(1,2)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:53OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s7;s8;s9;s1;s2s13;s13;s14;s15;s16s17;s2;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3439466 0.1316030 0.1106067 -9.95325 -9.95083 -9.91992 -9.91960 -9.91583 -9.89846 -9.89842 -9.89652 -9.89468 -9.89438 -9.89408 -9.89262 -9.89200 -9.88944 -9.88822 -9.88608 -9.88288 -9.88211 -9.87726 -0.99035 -0.97060 -0.83770 -0.78197 -0.76756 -0.72349 -0.71275 -0.69318 -0.68972 -0.67318 -0.66469 -0.64652 -0.62858 -0.61873 -0.57915 -0.57019 -0.55635 -0.54285 -0.52927 -0.52443 -0.51779 -0.51183 -0.49112 -0.47340 -0.43939 -0.43917 -0.42890 -0.42523 -0.41469 -0.41128 -0.40984 -0.39784 -0.39456 -0.38614 -0.38455 -0.37622 -0.37317 -0.36981 -0.36092 -0.35160 -0.34957 -0.34560 -0.34303 -0.33835 -0.33604 -0.32275 -0.32016 -0.31722 -0.31288 -0.31044 -0.30678 -0.30228 -0.29829 -0.28984 -0.28841 -0.28016 -0.27832 -0.27673 -0.27486 -0.26616 -0.22019 -0.21869 -0.19031 -0.18245 -0.17106 -0.03193 -0.02653 -0.01825 -0.01237 0.04774 0.06972 0.07491 0.07983 0.08260 0.09038 0.09847 0.10451 0.10724 0.10820 0.11568 0.11770 0.12307 0.12721 0.13367 0.13796 0.14165 0.14350 0.14384 0.14946 0.15049 0.15353 0.15660 0.15881 0.16364 0.16817 0.16984 0.17102 0.17906 0.18078 0.18686 0.18838 0.19091 0.19587 0.20140 0.20214 0.20836 0.21342 0.21920 0.22461 0.22579 0.23155 0.23317 0.24002 0.24396 0.24456 0.25501 0.26089 0.26645 0.26912 0.27308 0.27522 0.28016 0.28242 0.29094 0.29378 0.29525 0.30455 0.30709 0.31263 0.31680 0.32061 0.32965 0.33432 0.34309 0.34518 0.34919 0.35700 0.35865 0.35927 0.36768 0.37152 0.37690 0.38038 0.38515 0.38860 0.39569 0.39910 0.40089 0.40542 0.40882 0.41225 0.42003 0.42308 0.42976 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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 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0.53661 0.06006 0.03782 1.06109 0.70615 -2.48706 -1.22422 0.35752 -0.47335 0.28411 -0.61970 -1.16833 0.22300 -1.11857 -0.99798 0.62996 -0.50201 -0.11690 0.12430 1.71008 1.36580 0.13814 -0.09624 -0.05290 -0.08127 -0.00745 -0.00638 -0.01937 0.06405 0.04941 0.01338 -0.10467 0.02148 0.00125 -0.00185 -0.00251 -0.02111 0.00916 0.00859 -0.00603 0.00620 0.01427 -0.02358 0.03701 0.00625 0.00047 -0.00917 -0.02301 0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00020 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00033 -0.00033 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00020 0.00000 0.00002 0.00000 0.00000 0.00018 -0.00028 0.00011 -0.01575 0.03212 -0.00159 0.00027 -0.01801 0.03479 -0.01479 -0.03424 0.05950 0.00269 0.00169 -0.00922 0.06150 -0.00982 -0.04793 -0.01172 -0.03273 -0.05069 0.01209 -0.00825 0.03524 -0.14361 -0.01883 0.03482 -0.06408 0.00170 0.09050 -0.01249 0.00893 -0.00469 0.00914 0.04890 -0.01020 -0.00892 0.00024 0.00019 0.00770 -0.00012 0.01321 -0.00742 -0.05261 0.00117 0.03258 0.06477 -0.00275 -0.02235 0.17421 0.09244 0.01028 -0.00560 0.00435 0.00812 -0.00640 -0.00027 -0.00547 0.00926 0.00137 -0.00017 0.00013 0.00081 0.00157 -0.00027 -0.00329 -0.00098 0.00010 -0.00181 -0.00656 -0.00183 -0.00274 -0.00090 0.00294 0.00810 -0.02089 0.02311 0.00559 0.00259 0.00540 0.00493 -0.02504 -0.00853 0.00536 -0.00727 0.00623 -0.07223 -0.02671 -0.00810 -0.00943 -0.01243 -0.00197 -0.01773 -0.01099 -0.01377 0.01423 -0.00215 0.00197 -0.00493 0.00956 0.00221 0.00256 0.00947 -0.02594 0.03467 -0.02030 -0.05486 -0.00759 0.01382 0.01044 0.01525 0.00373 -0.02476 -0.03652 -0.02111 -0.05496 0.05946 0.01872 0.01048 -0.06299 -0.04806 -0.06168 0.02317 0.01562 -0.06361 0.03010 0.00173 -0.03108 0.00970 -0.01653 0.01808 -0.01840 -0.01520 -0.01291 -0.01257 0.00105 0.03127 0.00266 -0.03749 -0.04820 0.01442 0.05316 0.02648 -0.05407 0.03717 0.10714 0.00062 -0.05472 0.01864 -0.02556 -0.00354 -0.00953 -0.00177 -0.00651 0.02866 -0.00640 -0.02680 -0.00468 0.00747 0.00704 -0.03989 0.05933 0.00982 0.04333 0.01313 0.03015 0.01774 -0.00198 -0.04764 -0.01873 0.03420 0.07009 0.00060 -0.00099 0.04491 -0.01479 0.06701 -0.03973 -0.10623 -0.00879 -0.00806 0.09262 0.05450 -0.03719 0.02138 0.01684 0.00143 0.00608 0.01477 0.01640 0.08495 -0.01698 -0.01666 0.02834 0.00605 -0.01268 0.03943 -0.04266 0.10506 -0.02206 0.09038 -0.02170 0.03586 -0.11471 -0.04728 -0.00309 -0.04936 -0.01765 0.00989 0.02266 -0.00645 0.02236 0.04389 -0.02243 -0.04886 0.02536 0.04865 -0.01976 -0.12332 0.00511 -0.10542 -0.51480 0.27432 -0.23384 0.10237 0.51749 -0.27148 0.42551 0.19287 0.13283 -0.39341 -0.13092 0.01942 -0.24724 0.05442 -0.25044 -0.52877 -0.55725 -0.09918 0.03219 -0.04915 0.15470 -0.06360 -0.01207 0.03415 0.55708 0.44929 0.03137 -0.00947 0.00792 0.02078 -0.00821 -0.00053 0.00057 -0.01028 -0.00838 0.00353 0.00019 0.00114 0.00024 -0.00051 0.00040 0.00717 -0.00139 -0.00045 -0.00010 -0.00009 0.00025 -0.00034 0.01144 0.00431 0.00001 -0.00131 -0.00066 0.00028 0.00009 0.00003 0.00032 0.00014 -0.00100 0.00048 0.00004 0.00002 -0.00001 -0.00001 0.00019 0.00205 0.00204 0.00016 0.00004 -0.00060 0.00001 -0.00048 0.00199 -0.00002 -0.00038 0.00001 0.00001 -0.00614 0.00420 -0.00051 0.00249 -0.00131 -0.00009 -0.00002 0.00134 -0.00249 0.00067 0.00324 -0.00820 -0.00179 -0.00060 -0.00100 -0.00743 0.00062 0.00352 0.00043 0.00177 0.00409 -0.00055 0.01548 0.02095 -0.07216 -0.01001 0.01691 -0.03412 0.00142 0.04660 -0.00287 0.00991 0.00253 0.02228 0.06152 -0.01412 -0.01701 0.00051 0.00002 0.00285 0.00110 0.01163 -0.00861 -0.04959 0.00192 0.03423 0.06230 -0.00573 -0.02178 0.16313 0.08103 0.00662 -0.00350 0.00330 0.00650 -0.00738 -0.00497 -0.00756 0.01120 0.00059 -0.00058 -0.00749 0.00655 0.00566 -0.00299 -0.01844 -0.00606 -0.00123 -0.01480 -0.00104 -0.04656 0.01614 -0.00706 0.12496 0.14458 -0.37836 0.26692 0.06374 0.10287 0.03158 0.10319 -0.22412 -0.07123 0.06179 -0.06977 0.19641 -0.74349 -0.06671 -0.00517 -0.05537 -0.15707 0.04340 -0.16508 -0.29908 0.25897 0.03229 0.47175 -0.00206 -0.08679 0.09141 0.00548 0.08379 0.05063 -0.28984 0.27906 -0.14514 -0.38132 -0.05444 0.10884 0.12278 0.32420 0.04769 0.03265 -0.08525 -0.04506 -0.24210 0.44333 0.18027 0.01512 -0.53465 -0.36366 -0.54372 0.28086 0.23317 -0.60697 0.42154 -0.18435 -0.21954 0.27235 -0.17680 0.05605 -0.22252 -0.12020 0.05897 0.12652 -0.36303 0.37841 0.23593 -1.34620 -0.86660 0.70371 1.18983 -0.81637 -0.86493 0.34517 1.30713 -0.10379 0.01642 0.65919 0.15739 0.54195 -0.14743 0.33844 -0.25771 0.58649 -0.08882 -0.01912 0.22900 0.33026 0.29909 0.44859 0.12511 0.08144 0.47759 0.24872 0.25082 0.35277 -0.34205 0.10118 0.02474 0.18602 0.59436 -0.04348 0.05906 1.37127 -1.12795 0.14011 -0.01703 -3.03583 0.15595 1.18558 0.67785 -0.20031 -0.17619 0.41500 0.47006 0.26151 0.18323 0.11593 0.18537 1.05183 -0.13552 -0.27951 0.31830 0.08703 -0.01215 -0.08239 0.00014 0.20420 0.06574 -0.83633 -0.04908 -0.32157 0.76440 0.12295 -0.00043 0.30900 -0.12020 0.02984 0.64878 -0.57258 0.32828 0.28250 0.42489 0.31494 -0.09415 -0.08341 -0.03536 0.13378 -0.12027 0.16539 1.11334 -0.61483 0.41338 -0.34137 -1.49639 0.72445 -1.27365 -0.71441 -0.44385 1.42837 0.12495 -0.20000 1.02910 -0.25243 1.03408 1.98128 2.00006 0.18266 -0.10181 0.22391 -0.51084 0.34653 -0.01948 -0.05168 -1.73674 -1.40619 -0.08941 -0.25981 -0.09004 -0.07316 0.00795 0.00498 -0.00653 0.11861 0.09558 -0.03041 -0.00130 -0.00873 0.00087 0.00036 -0.01093 -0.02007 0.01678 -0.00080 0.00480 0.00229 0.00633 -0.00629 -0.03925 -0.01934 -0.00145 -0.01175 -0.01465 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 3.6245 -0.2679 -0.3701 3.6532 -143.1747 -142.5227 -137.8972 2.6533 0.9400 -0.1330 -1.9765 -1.3245 3.3010 2.6533 0.9400 -0.1330 112.8613 -100.9266 -34.5792 27.3771 -17.5013 -26.8153 -1.9347 -41.0787 0.8276 -5.7318 -8124.8835 -1682.4260 -4208.4733 -529.1793 1366.8531 -470.0847 570.5165 1175.8246 604.1802 -1627.6716 -1929.0294 -998.6557 244.1153 394.6446 -158.7137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:11,12,10,8,9,24,22,23,17,18,20,21,15,16,5,6,4,7,19,13,14,3,1,2/E:(1,2)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:53OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s7;s8;s9;s1;s2s13;s13;s14;s15;s16s17;s2;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295867 0.1282972 0.1108140 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= 287 288 288 288 288 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17530 LenP2D= 53154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.17D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 288 288 288 288 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1020.93133468231 -1021.07191025936 -0.140575577049 -1021.33340947340 -0.261499214034 -1020.78668817732 0.546721296079 -1021.34652660819 -0.559838430870 -1021.40908304636 -0.062556438170 -1021.40959278391 -0.000509737554 -1021.40961304374 -0.000020259828 -1021.40961910409 -0.000006060349 -1021.40985154115 -0.000232437062 -1021.40985729874 -0.000005757592 -1021.40985625922 0.000001039526 -1021.40985751151 -0.000001252295 -1021.40985752347 -0.000000011962 -1021.40985752385 -0.000000000373 -1021.40985752392 -0.000000000075 -1021.40985752392 -0.000000000001 -1021.40985752 17 1.016990393638e+03 -6.544769464810e+03 2.422357515655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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. 1.42599101e+00 -1.05405272e-01 -1.45615141e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002805505 -0.000485264 0.011000102 0.002379789 0.005080195 -0.005752979 0.010239961 0.016218718 0.009453533 -0.000364187 -0.001872484 -0.014977947 -0.004023221 -0.012457867 -0.004587338 -0.010348574 -0.008412653 -0.008491347 -0.006899802 0.005686550 0.013229830 -0.000272410 -0.000948827 -0.000110002 -0.000747241 -0.000520189 0.000041916 0.000457446 -0.005971786 0.007263738 -0.004348300 0.002958821 -0.004182731 0.005173257 -0.004031280 -0.003270603 -0.013332455 0.000835727 -0.001603323 -0.001812384 0.002839525 -0.008579843 0.010437051 -0.003599789 -0.000253007 -0.002854370 0.000536974 -0.001496563 0.004209462 -0.003453268 -0.009202097 -0.006732168 -0.002957479 -0.010153776 -0.005132864 0.011680789 0.006514767 0.002036611 -0.000131641 -0.004935088 0.000752665 -0.002605941 -0.000328554 0.002200768 -0.009611660 0.001466533 -0.004436070 0.004548588 0.009998187 -0.001678573 -0.004708965 0.009162882 0.005993855 -0.007237285 0.002734574 0.004366141 -0.000630388 0.002606173 -0.004253543 0.000923478 0.002294381 0.000172903 0.003412663 0.003745892 -0.000805480 0.000492907 -0.002854876 0.001570704 0.004453162 0.000279506 0.002955929 0.005131749 0.001090081 0.002574782 0.001323786 0.001250857 0.001885897 0.000985354 -0.001906052 -0.000521950 0.001629764 0.002616818 0.000987159 0.000251410 0.001183386 0.000108017 0.004625913 -0.001333837 0.007630515 -0.000683928 0.001551577 -0.000763020 -0.003456187 -0.000613120 0.001444755 0.005802661 0.003816375 0.005887994 -0.001858826 -0.003499005 -0.004334983 0.001144890 -0.003667571 0.004339559 0.005221951 0.001809665 -0.002150136 -0.003248227 0.005631100 0.003041010 -0.003768636 -0.003657016 0.001701115 0.001317170 0.000652540 -0.002809447 0.001142710 0.001392348 0.001935113 -0.000933951 -0.003378263 -0.002489257 -0.001055841 -0.004563309 0.001576477 -0.002220305 -0.004753520 -0.000644618 0.004262014 -0.001846163 0.001103262 -0.004333045 0.000239796 -0.001724626 0.001948634 0.003638333 -0.000877019 -0.003260389 0.005333036 0.016218718 0.004922242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.42272351018 -1021.42273930253 -0.000015792351 -1021.42273923233 0.000000070201 -1021.42273936774 -0.000000135411 -1021.42273938374 -0.000000016003 -1021.42273938740 -0.000000003657 -1021.42273938763 -0.000000000233 -1021.42273938766 -0.000000000029 -1021.42273939 8 1.016083584892e+03 -6.498738965207e+03 2.399871467434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789004 -18.782742 -13.995932 -9.960243 -9.960108 -9.957744 -9.956015 -9.923172 -9.922732 -9.919109 -9.902329 -9.901589 -9.901568 -9.900558 -9.898998 -9.897379 -9.895928 -9.895122 -9.894884 -9.894757 -9.890699 -9.888456 -9.887767 -9.884152 -0.974855 -0.954542 -0.841890 -0.775213 -0.761612 -0.719293 -0.711704 -0.691716 -0.685117 -0.669163 -0.661713 -0.646220 -0.628128 -0.620141 -0.575528 -0.564868 -0.557396 -0.541211 -0.531424 -0.524245 -0.516529 -0.509071 -0.487346 -0.469210 -0.440635 -0.438139 -0.424697 -0.423832 -0.415525 -0.408304 -0.407124 -0.398779 -0.394413 -0.385925 -0.379870 -0.374724 -0.369968 -0.366750 -0.359932 -0.350695 -0.348203 -0.345785 -0.341134 -0.338402 -0.336538 -0.322143 -0.320162 -0.317072 -0.313523 -0.310273 -0.307211 -0.302132 -0.300062 -0.292981 -0.287569 -0.285522 -0.280652 -0.276191 -0.272967 -0.264683 -0.218762 -0.216776 -0.192118 -0.182975 -0.170762 -0.034119 -0.030463 -0.022630 -0.016791 0.041974 0.068408 0.072133 0.078315 0.079218 0.086564 0.096845 0.101083 0.104841 0.106177 0.111626 0.114324 0.118923 0.126203 0.132213 0.135262 0.136965 0.138940 0.140527 0.146205 0.148246 0.150678 0.153299 0.157522 0.163325 0.164904 0.165615 0.169385 0.172195 0.175792 0.180371 0.181432 0.186917 0.191170 0.194374 0.197417 0.203330 0.204670 0.213418 0.215779 0.224432 0.226088 0.229747 0.232567 0.241179 0.241912 0.251836 0.255764 0.261834 0.265256 0.268650 0.273593 0.278709 0.279895 0.285224 0.290151 0.297082 0.301744 0.304719 0.309393 0.317232 0.322216 0.323265 0.330747 0.338639 0.341202 0.348478 0.353562 0.357739 0.359073 0.363778 0.365968 0.372346 0.375821 0.381375 0.387071 0.388629 0.394100 0.396763 0.397461 0.402579 0.408330 0.409758 0.414966 0.420872 0.423243 0.426999 0.431871 0.444287 0.445795 0.448635 0.454489 0.460957 0.469086 0.475444 0.488278 0.490649 0.491886 0.493676 0.509999 0.512997 0.528472 0.540073 0.548541 0.558145 0.581907 0.593338 0.597057 0.605084 0.616402 0.626170 0.635786 0.648749 0.652717 0.661218 0.682323 0.684162 0.708640 0.717263 0.736557 0.766836 0.781039 0.821879 0.850109 0.865872 0.876063 0.881202 0.890453 0.896823 0.906723 0.918022 0.918755 0.924330 0.941867 0.947222 0.953160 0.960658 0.964058 0.973019 0.983266 0.994046 1.005105 1.023666 1.038776 1.042306 1.053819 1.060472 1.062060 1.073616 1.081846 1.086635 1.093780 1.099756 1.111032 1.123070 1.131270 1.137048 1.147780 1.150194 1.169892 1.183165 1.198152 1.202732 1.214128 1.219763 1.243463 1.253668 1.263689 1.285934 1.310387 1.330543 1.346380 1.387804 1.406594 1.430144 1.460195 1.503458 1.516423 1.584047 1.820972 1.843735 22.278458 22.319711 22.486731 22.515699 22.532770 22.534092 22.545150 22.566688 22.591933 22.606407 22.627759 22.638184 22.641808 22.649027 22.655357 22.666826 22.672965 22.674842 22.690432 22.776502 22.787936 31.555043 41.585405 41.597390 29.115609 29.115722 22.049338 15.959678 15.955414 15.957359 15.955429 15.956960 15.958330 15.958218 15.954570 15.956261 15.955857 15.956379 15.956139 15.954728 15.958201 15.954592 15.953814 15.956392 15.958061 15.957801 15.955568 15.957659 2.480059 2.583467 1.715941 1.555661 1.555120 1.511388 1.361498 1.451730 1.691445 1.616642 1.706767 1.769120 1.430192 1.433459 1.526054 1.681203 1.517960 1.501986 1.309724 1.445698 1.538525 1.303315 1.353989 1.404277 1.100394 1.251669 1.177573 1.380414 1.099885 1.309969 1.353755 1.149751 1.088342 1.267812 1.247179 1.219697 1.171371 1.138829 1.080224 1.307942 1.204499 1.157429 1.328800 1.310448 1.223467 1.350867 1.442837 1.321096 1.297900 1.369798 1.395321 1.235294 1.225088 1.163783 1.555239 1.417875 1.194010 1.562404 1.694451 1.798946 1.138635 1.325253 1.708728 1.722977 1.738544 1.449237 1.422215 1.575322 1.606088 2.105425 1.134819 1.568775 1.146644 1.307889 1.388114 1.245277 1.647245 1.158439 1.552431 1.407150 1.440000 1.267678 1.092217 1.164616 1.553017 1.385806 1.175423 1.241611 1.175306 1.226582 1.067646 1.170537 1.229665 1.167416 1.370989 1.272332 1.337162 1.309848 1.235985 1.264417 1.031656 1.451919 1.088199 1.440229 1.287633 2.013155 1.326326 1.577388 1.473172 1.357959 1.333055 1.237640 1.321484 1.480981 1.206275 1.290296 1.450764 1.559515 1.238404 1.317736 1.367142 1.335542 1.401059 1.556835 1.538894 1.598331 1.483834 1.674776 1.248693 1.461859 1.495234 1.513592 1.595129 1.577302 1.706944 1.452236 1.592846 1.818724 1.528253 1.730535 1.622508 1.698507 1.872135 1.922646 1.740163 1.961325 1.884676 1.652730 1.950314 1.878584 2.320825 1.977559 1.911241 1.880863 1.790706 1.929752 2.011590 2.166826 1.993424 2.254264 2.174977 2.130745 2.156157 1.973649 2.067864 1.797850 1.951804 1.812208 2.152765 1.851273 2.111596 1.883509 1.936563 2.041726 2.127788 2.047365 1.816433 1.953299 3.380701 2.743174 2.389954 1.874517 2.065237 2.078386 2.070690 2.142304 2.474265 2.888281 2.497173 2.217259 2.540079 2.541184 2.807002 2.788304 2.934060 2.692586 2.881720 2.889964 2.741776 2.877159 2.873799 2.936156 2.937743 2.910921 2.919668 2.963018 2.959515 2.935945 2.930973 2.939135 2.931128 2.893989 2.801985 2.620971 2.774997 2.747107 2.776100 2.738811 2.714602 2.661049 2.678165 2.723092 2.651158 2.683568 2.712632 2.675984 2.719680 2.769878 2.647962 2.685741 2.818808 2.633627 2.744635 2.678840 2.663043 2.755998 2.671535 2.801821 2.929177 2.874563 3.047681 2.944975 2.907528 2.874604 2.907462 2.924097 3.060096 3.890762 5.505358 5.461297 57.407847 57.407024 57.406544 57.413439 57.408503 57.412677 57.406470 57.406276 57.405018 57.394307 57.398448 57.393356 57.398655 57.378047 57.390422 57.383541 57.380606 57.393173 57.398706 57.381705 57.382875 80.070956 105.840515 105.839489 1.016083584892D+03 PT13176.800S 2017-11-19T13:07:00.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13228 0.85935 0.94095 0.90826 1.04424 1.28152 1.12675 0.22224 0.44969 0.29927 1.13223 0.85942 0.93830 0.90853 1.25877 1.18702 1.02241 0.41113 0.39064 0.18039 1.15954 0.83070 0.83702 0.80630 0.94991 1.05454 0.96766 0.12739 0.25129 0.14527 1.17434 0.81410 0.73210 0.66148 0.88475 0.88287 0.86699 0.15283 0.12754 0.14226 1.17436 0.81415 0.73337 0.62903 0.90703 0.85086 0.86333 0.14054 0.12191 0.10029 1.17437 0.81416 0.73380 0.62937 0.82804 0.90140 0.89114 0.07283 0.13493 0.14822 1.17448 0.81392 0.75360 0.53750 0.68365 0.92187 0.93273 0.01583 0.10966 0.02846 1.17427 0.81422 0.72610 0.60006 0.88408 0.89980 0.88161 0.12141 0.11106 0.11556 1.17429 0.81424 0.72717 0.59311 0.88519 0.89088 0.88468 0.09918 0.15094 0.14360 1.17420 0.81424 0.72571 0.70843 0.92921 0.93865 0.86498 0.21218 0.26088 0.13184 1.17421 0.81433 0.72358 0.68956 0.92243 0.89627 0.90442 0.22794 0.17206 0.19225 1.17422 0.81436 0.72521 0.67527 0.89107 0.91503 0.91623 0.16127 0.20945 0.21528 1.17435 0.81387 0.77423 0.26984 0.90688 0.83421 0.83375 -0.08009 0.19932 0.04059 1.17432 0.81388 0.76389 0.34349 0.89800 0.84496 0.82992 0.04129 0.18065 -0.01055 1.17428 0.81404 0.74830 0.51563 0.96027 0.80387 0.89381 0.15591 0.24126 0.01911 1.17435 0.81403 0.75327 0.53376 0.94618 0.78318 0.90618 0.18837 0.23029 0.02062 1.17437 0.81409 0.75204 0.53707 0.92358 0.77777 0.92307 -0.01536 0.23635 0.13866 1.17435 0.81416 0.75163 0.51488 0.92108 0.79057 0.92073 0.00060 0.23806 0.11186 1.17446 0.81400 0.78249 0.27725 0.83636 0.90149 0.80327 0.14248 -0.04697 -0.07454 1.17429 0.81412 0.75110 0.49434 0.82467 0.89717 0.93327 0.24532 0.08470 0.13060 1.17432 0.81409 0.75049 0.53360 0.80806 0.93537 0.90038 0.22541 0.20075 0.06235 1.17439 0.81412 0.75568 0.51628 0.78357 0.93161 0.90300 0.21286 0.15161 -0.01410 1.17440 0.81415 0.75740 0.50177 0.78372 0.91527 0.91973 0.23089 -0.00563 0.10327 1.17436 0.81419 0.75217 0.51342 0.80136 0.90928 0.92049 0.21550 0.02857 0.13541 0.50849 0.24311 0.51547 0.26381 0.51482 0.28882 0.51564 0.29709 0.51690 0.28064 0.51512 0.29433 0.51344 0.25082 0.51280 0.27652 0.51525 0.27825 0.51169 0.27633 0.51575 0.28649 0.50959 0.25116 0.51388 0.28386 0.51035 0.24542 0.51480 0.27478 0.51506 0.27629 0.51407 0.25870 0.51470 0.27348 0.51476 0.27341 0.51449 0.26159 0.50964 0.19636 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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 1.13234 0.85933 0.94270 0.91710 1.03982 1.26979 1.11862 0.23670 0.45094 0.31076 1.13226 0.85942 0.93841 0.91308 1.23346 1.21658 0.99961 0.40542 0.41861 0.18960 1.15943 0.83083 0.82794 0.78804 0.98500 1.02116 0.99217 0.16425 0.19842 0.16855 1.17434 0.81412 0.73133 0.65451 0.88880 0.88263 0.86211 0.14830 0.13901 0.12470 1.17436 0.81416 0.73319 0.62837 0.89980 0.85033 0.87174 0.14701 0.10571 0.09432 1.17437 0.81417 0.73279 0.62767 0.84594 0.88378 0.89035 0.09795 0.11076 0.15102 1.17450 0.81397 0.74930 0.54685 0.68388 0.92751 0.91506 0.02761 0.11606 0.02503 1.17429 0.81424 0.72610 0.60475 0.88788 0.89089 0.87860 0.13807 0.10981 0.12736 1.17430 0.81425 0.72668 0.60151 0.88767 0.88347 0.88340 0.11122 0.13604 0.14462 1.17422 0.81426 0.72485 0.71397 0.92466 0.93723 0.85730 0.20800 0.25939 0.12879 1.17425 0.81437 0.72320 0.69275 0.91265 0.88595 0.90318 0.21760 0.16705 0.20073 1.17425 0.81439 0.72405 0.68567 0.88668 0.90461 0.91032 0.16850 0.20099 0.21290 1.17441 0.81390 0.77202 0.30690 0.91043 0.81816 0.81788 -0.07842 0.20385 0.03980 1.17437 0.81393 0.76358 0.35805 0.87399 0.84798 0.82885 0.02510 0.17740 -0.00731 1.17432 0.81405 0.74888 0.54236 0.96118 0.79629 0.87973 0.16966 0.22496 0.01428 1.17438 0.81407 0.75299 0.54192 0.94463 0.78174 0.89387 0.18145 0.22930 0.02683 1.17441 0.81412 0.75208 0.54879 0.91814 0.77572 0.91165 -0.00154 0.23411 0.13675 1.17439 0.81418 0.75187 0.52597 0.91268 0.78926 0.91100 -0.00533 0.24301 0.11921 1.17450 0.81403 0.78061 0.29868 0.84542 0.88959 0.78348 0.12924 -0.02651 -0.08077 1.17433 0.81414 0.75095 0.51292 0.82169 0.88139 0.92959 0.23990 0.09776 0.12071 1.17435 0.81412 0.74993 0.54593 0.81516 0.91581 0.89746 0.22946 0.19851 0.04767 1.17443 0.81415 0.75538 0.52684 0.79094 0.90893 0.90013 0.21808 0.15816 -0.02092 1.17443 0.81418 0.75695 0.51467 0.79126 0.89270 0.91657 0.21914 0.02650 0.08942 1.17439 0.81421 0.75212 0.52663 0.80095 0.88917 0.92053 0.19843 0.05050 0.13299 0.51326 0.23513 0.51217 0.27967 0.51753 0.28341 0.51217 0.30821 0.51899 0.27487 0.51179 0.30519 0.51580 0.26214 0.51298 0.27719 0.51507 0.27859 0.51248 0.27664 0.51558 0.28755 0.50816 0.25858 0.50880 0.29044 0.50822 0.24194 0.51049 0.28113 0.51075 0.28365 0.51068 0.26490 0.51037 0.28046 0.51062 0.28106 0.51079 0.26697 0.50350 0.19106 0.51174 0.23335 0.51619 0.25932 0.51567 0.25739 0.51281 0.23495 0.51211 0.23564 0.51630 0.26104 0.51624 0.25924 0.51603 0.25924 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.278093 -0.306441 -0.135796 -0.419836 -0.318996 -0.328787 0.020232 -0.351994 -0.363161 -0.742662 -0.691738 -0.682351 0.221083 0.144029 -0.325722 -0.341182 -0.264215 -0.236232 0.391742 -0.343369 -0.388401 -0.226111 -0.195807 -0.259941 0.251608 0.208155 0.199057 0.179622 0.206135 0.183022 0.222060 0.209830 0.206332 0.210880 0.196876 0.233255 0.200754 0.249848 0.208384 0.205600 0.224415 0.209164 0.208322 0.222241 0.305440 0.254913 0.224496 0.226936 0.252237 0.252248 0.222660 0.224519 0.224735 0.00000 1.58644279e+00 -9.21730974e-02 -9.31972587e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0323 -0.2343 -0.2369 4.0461 -144.0869 -142.7076 -136.6124 2.2550 0.2323 -0.1062 -2.9513 -1.5719 4.5232 2.2550 0.2323 -0.1062 123.8758 -86.4494 -29.2297 32.5835 -14.6456 -29.3453 0.5055 -40.0726 -2.8022 -11.1023 -7811.1880 -1982.5624 -4371.0933 -666.2918 1418.3824 -603.5621 593.1378 1226.5488 616.5439 -1646.6923 -1922.9399 -1072.7347 291.1733 433.6292 -194.6685 0 -1021.4227394 7.145E-9 1.175E-5 -2.1942272,-1.1686951,3.3629223,1.6765046,0.1727209,-0.0789624 C01 [X(C21H29N1O2)] 1.5864428 -0.0921731 -0.0931973 @ 0.000000850 -0.000012217 -0.000031177 0.000026309 -0.000001068 -0.000004321 -0.000016602 0.000007129 0.000000250 0.000007596 0.000014390 -0.000022441 0.000004932 0.000008951 -0.000006228 0.000005182 -0.000006665 0.000007912 -0.000023128 -0.000012742 0.000030605 0.000022989 0.000028373 -0.000008625 0.000035000 -0.000036256 0.000014376 -0.000003848 0.000010506 -0.000003615 -0.000010505 -0.000030397 0.000024358 -0.000030840 0.000016667 -0.000015707 0.000023094 0.000020651 0.000046729 -0.000037168 0.000000347 -0.000001840 -0.000011274 -0.000004583 -0.000008278 0.000013360 0.000009331 0.000013352 0.000012613 0.000001219 -0.000005323 -0.000005014 0.000005928 -0.000001097 -0.000010944 0.000000193 -0.000002108 -0.000001358 0.000015843 -0.000007733 -0.000000808 -0.000008666 0.000013794 -0.000003452 -0.000001515 0.000008049 -0.000005306 0.000019464 -0.000016950 0.000005968 -0.000010896 -0.000008755 0.000004776 -0.000007002 0.000002761 0.000004323 -0.000004313 0.000002255 0.000006362 -0.000015831 0.000012485 0.000004029 -0.000001971 0.000005108 0.000002897 0.000005524 -0.000003095 -0.000004227 -0.000004424 -0.000003242 0.000011110 0.000002996 -0.000008048 -0.000006099 -0.000004240 -0.000004329 -0.000001049 -0.000007159 0.000010155 -0.000004496 -0.000001200 -0.000001840 -0.000007906 0.000013801 -0.000002469 -0.000004153 0.000000279 -0.000000170 -0.000002586 -0.000009089 -0.000007908 -0.000004456 -0.000009955 -0.000001487 0.000006154 0.000006247 0.000004040 0.000011527 0.000000892 -0.000000209 0.000001951 0.000002063 -0.000002366 0.000004700 -0.000004706 0.000002218 -0.000000887 -0.000009078 0.000007663 -0.000002804 -0.000007743 -0.000005099 0.000001225 0.000001085 -0.000000202 -0.000003906 0.000004846 -0.000003914 -0.000000160 0.000003979 -0.000000637 -0.000003865 0.000004611 -0.000001705 -0.000000113 -0.000002319 -0.000004151 -0.000001628 0.000009031 -0.000006162 -0.000002740 -0.000001658 -0.000004861 -0.000000639 0.000001828 -0.000000048 -0.000004986 -0.000000480 0.000000030 298.2301999999998 AuxInfo=1/0/N:11,12,10,8,9,24,22,23,17,18,20,21,15,16,5,6,4,7,19,13,14,3,1,2/E:(1,2)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:53OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s7;s8;s9;s1;s2s13;s13;s14;s15;s16s17;s2;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000211569 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:11,12,10,8,9,24,22,23,17,18,20,21,15,16,5,6,4,7,19,13,14,3,1,2/E:(1,2)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:53OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s7;s8;s9;s1;s2s13;s13;s14;s15;s16s17;s2;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3302.inp" -scrdir="/scratch/" chk=000211569-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 000211569 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000312 0.000062 0.081981 0.023756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.666413e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.3611568533 298 692 298 89 89 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 53 53 53 1.00e+00 60 F C21H29NO2 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 0 298.2301999999998 AuxInfo=1/0/N:11,12,10,8,9,24,22,23,17,18,20,21,15,16,5,6,4,7,19,13,14,3,1,2/E:(1,2)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:53OONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s7;s8;s9;s1;s2s13;s13;s14;s15;s16s17;s2;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295866 0.1282972 0.1108140 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= 20503 NPrTT= 102969 LenC2= 17530 LenP2D= 53154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.17D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1020.97054219681 -1021.09893016879 -0.128387971979 -1021.34313427613 -0.244204107337 -1020.74700334288 0.596130933247 -1021.35308373347 -0.606080390589 -1021.42195406071 -0.068870327234 -1021.42255521350 -0.000601152792 -1021.42257946558 -0.000024252078 -1021.42258646340 -0.000006997829 -1021.42273023740 -0.000143773998 -1021.42273683929 -0.000006601889 -1021.42273555289 0.000001286402 -1021.42273707274 -0.000001519854 -1021.42273708623 -0.000000013487 -1021.42273708665 -0.000000000413 -1021.42273708688 -0.000000000235 -1021.42273708692 -0.000000000036 -1021.42273709 17 1.016083686773e+03 -6.498739096600e+03 2.399871515886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 402653184 MDV= 402469783 LenX= 402469783 LenY= 402380538 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652352 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= 730000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 3.73D+02 8.15D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 9.37D+01 1.69D+00. 162 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 3.94D-01 4.49D-02. 159 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 9.61D-05 6.68D-04. 81 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 2.22D-08 1.15D-05. 4 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 2.59D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.38D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 733 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.767 -23.330 251.770 -24.181 14.612 201.776 420.522 -41.524 439.929 -67.415 33.457 381.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11208.100S 2017-11-19T13:54:51.000+01:00 -18.78901 -18.78274 -13.99591 -9.96024 -9.96012 -9.95774 -9.95603 -9.92317 -9.92273 -9.91910 -9.90234 -9.90158 -9.90158 -9.90055 -9.89901 -9.89737 -9.89593 -9.89511 -9.89490 -9.89475 -9.89069 -9.88845 -9.88777 -9.88415 -0.97486 -0.95454 -0.84188 -0.77522 -0.76161 -0.71930 -0.71170 -0.69171 -0.68512 -0.66916 -0.66171 -0.64622 -0.62813 -0.62014 -0.57553 -0.56487 -0.55740 -0.54121 -0.53142 -0.52425 -0.51653 -0.50907 -0.48735 -0.46921 -0.44063 -0.43813 -0.42470 -0.42384 -0.41552 -0.40831 -0.40712 -0.39878 -0.39441 -0.38593 -0.37987 -0.37473 -0.36997 -0.36675 -0.35993 -0.35070 -0.34820 -0.34578 -0.34114 -0.33840 -0.33654 -0.32214 -0.32016 -0.31707 -0.31352 -0.31027 -0.30721 -0.30213 -0.30006 -0.29298 -0.28757 -0.28552 -0.28065 -0.27619 -0.27297 -0.26468 -0.21876 -0.21678 -0.19212 -0.18297 -0.17075 -0.03412 -0.03047 -0.02264 -0.01679 0.04196 0.06841 0.07213 0.07832 0.07923 0.08657 0.09685 0.10108 0.10485 0.10617 0.11163 0.11434 0.11892 0.12620 0.13221 0.13526 0.13696 0.13894 0.14052 0.14620 0.14824 0.15067 0.15329 0.15752 0.16333 0.16490 0.16562 0.16939 0.17220 0.17579 0.18038 0.18143 0.18692 0.19117 0.19438 0.19743 0.20333 0.20467 0.21342 0.21578 0.22443 0.22609 0.22974 0.23258 0.24118 0.24192 0.25183 0.25578 0.26184 0.26527 0.26865 0.27359 0.27872 0.27990 0.28524 0.29015 0.29707 0.30175 0.30473 0.30938 0.31724 0.32221 0.32327 0.33076 0.33865 0.34122 0.34845 0.35358 0.35773 0.35907 0.36379 0.36597 0.37234 0.37581 0.38136 0.38706 0.38863 0.39409 0.39677 0.39746 0.40258 0.40834 0.40976 0.41496 0.42089 0.42325 0.42698 0.43186 0.44431 0.44583 0.44863 0.45449 0.46095 0.46908 0.47546 0.48829 0.49068 0.49189 0.49368 0.50997 0.51299 0.52846 0.54003 0.54852 0.55815 0.58189 0.59336 0.59703 0.60508 0.61640 0.62618 0.63580 0.64876 0.65274 0.66121 0.68240 0.68419 0.70864 0.71726 0.73657 0.76683 0.78105 0.82191 0.85012 0.86586 0.87606 0.88119 0.89045 0.89682 0.90673 0.91803 0.91876 0.92433 0.94187 0.94722 0.95316 0.96067 0.96406 0.97301 0.98327 0.99405 1.00510 1.02368 1.03877 1.04231 1.05384 1.06048 1.06207 1.07363 1.08184 1.08664 1.09378 1.09976 1.11103 1.12307 1.13128 1.13705 1.14779 1.15018 1.16989 1.18317 1.19815 1.20271 1.21414 1.21976 1.24345 1.25368 1.26369 1.28595 1.31039 1.33055 1.34638 1.38779 1.40660 1.43013 1.46019 1.50346 1.51642 1.58405 1.82098 1.84371 22.27846 22.31971 22.48674 22.51570 22.53278 22.53410 22.54514 22.56670 22.59192 22.60641 22.62776 22.63819 22.64181 22.64903 22.65535 22.66683 22.67297 22.67484 22.69043 22.77651 22.78793 31.55507 41.58540 41.59738 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277996 -0.306315 -0.135732 -0.420030 -0.318809 -0.328858 0.020270 -0.351910 -0.363219 -0.742640 -0.691885 -0.682315 0.221020 0.143516 -0.325544 -0.340978 -0.264230 -0.236286 0.391437 -0.343090 -0.388422 -0.226140 -0.195809 -0.259931 0.251673 0.208181 0.198995 0.179603 0.206144 0.183027 0.222051 0.209795 0.206317 0.210894 0.196891 0.233262 0.200761 0.249838 0.208412 0.205630 0.224436 0.209170 0.208320 0.222246 0.305445 0.254931 0.224494 0.226985 0.252206 0.252260 0.222671 0.224537 0.224720 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 N C C C C C C C C C C C C C C C C C C C C C -0.277996 -0.306315 -0.135732 0.039824 0.059788 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7668 19.2174 25.4712 36.6205 41.2150 60.8393 64.3318 74.2372 76.2538 84.7817 93.2634 121.2279 150.1410 178.6035 189.8260 207.1527 216.9686 230.5461 232.9761 241.3477 259.1139 265.1771 288.5368 302.6796 319.9582 361.9851 375.8295 391.5833 411.1171 423.3093 448.1146 484.8789 490.8045 511.8034 523.7752 545.5357 558.5364 591.2782 603.8285 618.0362 690.4389 721.2289 730.1815 744.1858 748.7714 754.9543 760.5264 775.9970 813.1937 830.7556 843.3857 867.1303 871.6547 873.6426 886.7747 894.9456 896.6843 915.0777 922.6848 939.4507 945.1755 963.1131 980.7869 982.4692 985.2245 1017.7631 1029.6800 1039.3435 1043.5548 1053.5008 1066.9402 1076.2884 1084.7525 1093.6848 1110.0689 1115.5268 1125.9627 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