Gaussian 09 GINC-KIMIK2065 CBGUSER 000196249 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.20109999999977 0 1 AuxInfo=1/0/N:14,13,23,25,15,19,24,26,20,17,12,22,27,18,21,16,9,11,10,8,7,3,5,6,2,4,1/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.2,24.1,25.1,26.1,27.1/rA:50O1O1OO1OO1NNNNN2CCCCC3CC3CC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s13;s7s14;s1s7;s8s16;s2s9s12;s17;s10s19;s4s8;s3s21;s22;s11s20;s23;s10s11;s5s6s25;s12;s13;s13;s14;s14;s15;s15;s17;s19;s19;s8;s9;s9;s22;s23;s23;s10;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16027.inp" -scrdir="/scratch/" chk=000196249.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 000196249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 19 19 19 20 21 22 22 23 23 23 24 25 25 25 26 16 18 22 49 21 27 50 27 12 15 16 17 21 38 18 39 40 20 26 44 24 26 13 18 28 14 29 30 15 31 32 33 34 17 19 35 20 36 37 24 22 23 41 25 42 43 45 27 46 47 48 1.2303 1.219 1.4199 0.9958 1.2312 1.3689 0.999 1.2128 1.4911 1.4947 1.3793 1.4813 1.3761 1.0389 1.3855 1.0089 1.0186 1.4046 1.4046 1.0199 1.393 1.3547 1.5401 1.5506 1.1215 1.5389 1.1034 1.1108 1.5377 1.103 1.1081 1.1107 1.1126 1.5414 1.5477 1.1298 1.4819 1.1128 1.116 1.4023 1.542 1.5404 1.1196 1.5281 1.1086 1.1143 1.0752 1.4998 1.1166 1.1149 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 27 12 12 15 17 17 21 18 18 39 20 20 26 24 7 7 7 13 13 18 12 12 12 14 14 29 13 13 13 15 15 31 7 7 7 14 14 33 1 1 7 8 8 8 16 16 19 2 2 9 17 17 17 20 20 36 10 10 19 4 4 8 3 3 3 21 21 23 22 22 22 25 25 42 11 11 20 23 23 23 27 27 46 10 10 11 5 5 6 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 49 50 15 16 16 21 38 38 39 40 40 26 44 44 26 13 18 28 18 28 28 14 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 7 17 17 16 19 35 19 35 35 9 12 12 20 36 37 36 37 37 19 24 24 8 22 22 21 23 41 23 41 41 25 42 43 42 43 43 20 45 45 27 46 47 46 47 47 11 48 48 6 25 25 110.9881 112.93 111.882 121.9374 125.9096 120.8322 116.7339 122.4313 119.6187 122.531 116.7824 106.8102 125.2368 127.9056 106.4729 104.9151 110.5026 109.8633 110.8051 111.8176 108.8985 106.4793 110.6385 110.947 111.2722 110.6928 106.8683 106.8029 111.4648 110.1181 111.5391 110.5206 106.4416 105.6261 110.138 109.9852 111.6896 111.6826 107.7303 120.7647 121.4674 117.7633 107.2801 111.137 108.1862 110.5921 109.5376 110.0318 120.9959 123.2729 115.6297 112.1281 111.0399 110.1674 109.5968 109.6724 103.9207 123.3733 106.1686 130.4498 122.8452 119.8014 117.3511 108.2381 110.0093 103.3655 110.9723 111.3273 112.5858 112.5879 111.5936 108.0988 110.0521 108.8498 105.3462 109.9406 121.2394 128.8142 112.0536 110.454 110.3341 108.7064 110.2569 104.7768 110.6059 123.5338 125.8595 119.9008 110.364 129.7231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 49 49 49 50 50 15 15 15 16 16 16 12 12 12 16 16 16 12 12 15 15 21 21 21 38 38 38 17 17 38 38 39 39 40 40 26 26 44 44 20 20 44 44 26 26 24 24 7 7 7 18 18 18 28 28 28 7 7 13 13 28 28 12 12 12 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 1 1 1 7 7 7 8 8 8 16 16 16 35 35 35 17 17 36 36 37 37 10 10 19 19 4 4 4 8 8 8 3 3 3 21 21 21 41 41 41 22 22 22 42 42 42 43 43 43 23 23 46 46 47 47 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 27 27 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 26 26 26 26 24 24 26 26 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 21 23 41 6 25 13 18 28 13 18 28 14 33 34 14 33 34 1 17 1 17 16 19 35 16 19 35 4 22 4 22 2 12 2 12 19 24 19 24 11 48 11 48 20 45 10 48 14 29 30 14 29 30 14 29 30 2 9 2 9 2 9 15 31 32 15 31 32 15 31 32 7 33 34 7 33 34 7 33 34 8 19 35 8 19 35 20 36 37 20 36 37 20 36 37 10 24 10 24 10 24 11 45 11 45 3 23 41 3 23 41 25 42 43 25 42 43 25 42 43 27 46 47 27 46 47 27 46 47 5 6 5 6 5 6 34.0195 -87.3834 152.1762 -0.5764 -179.4342 -13.5463 105.9281 -133.8889 160.805 -79.7206 40.4624 1.2853 122.0368 -119.375 -172.7953 -52.0438 66.5444 4.2326 -176.5418 177.7576 -3.0168 -149.2091 89.7818 -31.12 31.3712 -89.6379 149.4604 -0.772 178.6709 178.6139 -1.9431 5.9132 -177.6328 173.7106 -9.8354 179.4618 0.4119 -2.8785 178.0716 -0.4122 179.885 -177.9895 2.3077 0.0336 -179.1597 0.2352 179.9295 20.2948 -100.7499 140.813 -98.9771 139.9783 21.5411 139.3325 18.2879 -100.1492 -110.6028 73.033 5.2491 -171.1151 128.6374 -47.7268 -19.9452 -142.0066 100.0936 100.6929 -21.3685 -139.2682 -140.6269 97.3117 -20.5881 11.6346 -108.0998 131.1807 133.6493 13.9148 -106.8046 -108.1451 132.1204 11.4009 -18.7933 102.559 -136.0011 161.9868 -76.6609 44.779 -115.7887 121.2313 6.6565 125.1685 2.1885 -112.3863 4.0211 -118.9589 126.4663 54.0223 -127.1768 177.8132 -3.3859 -68.7036 110.0973 -0.2826 178.8321 -179.24 -0.1253 -18.1027 102.7038 -131.0533 162.4366 -76.7569 49.486 -109.9318 125.732 10.3405 130.3136 5.9774 -109.4141 4.7718 -119.5644 125.0441 -62.8653 58.495 173.8691 62.3158 -176.3239 -60.9498 177.296 -61.3437 54.0304 -144.0882 37.1992 93.5512 -85.1614 -20.7791 160.5082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111321 LenC2= 18100 LenP2D= 55085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.57D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00212 0.00258 0.00431 0.00510 0.00530 0.00562 0.00645 0.00891 0.00927 0.00997 0.01133 0.01293 0.01335 0.01499 0.01679 0.01718 0.01849 0.01891 0.01966 0.01992 0.02096 0.02199 0.02575 0.02726 0.02910 0.03344 0.03578 0.03757 0.04212 0.04271 0.04416 0.04659 0.04680 0.04876 0.05017 0.05037 0.05269 0.05312 0.05370 0.05440 0.05694 0.05763 0.05863 0.06106 0.06217 0.06389 0.06628 0.06770 0.06857 0.07271 0.07373 0.08178 0.08295 0.08340 0.09095 0.09448 0.09594 0.10792 0.12471 0.13376 0.14133 0.15124 0.15805 0.15902 0.15999 0.16037 0.16082 0.16141 0.16297 0.16340 0.18041 0.18242 0.19462 0.20194 0.20522 0.21296 0.22214 0.22714 0.23230 0.24183 0.24399 0.24567 0.24862 0.25108 0.25201 0.25435 0.26010 0.26311 0.26928 0.27343 0.27659 0.27863 0.27952 0.28547 0.28864 0.29064 0.29588 0.29998 0.30673 0.31436 0.31559 0.31839 0.31861 0.31965 0.32013 0.32146 0.32166 0.32297 0.32419 0.32520 0.32546 0.32616 0.32772 0.32916 0.33333 0.33636 0.34330 0.35732 0.36112 0.36648 0.39726 0.41052 0.41694 0.42319 0.43369 0.44025 0.44750 0.45242 0.46092 0.46151 0.47576 0.47899 0.48233 0.48898 0.49709 0.51300 0.53469 0.56738 0.76516 0.86066 0.93796 0.96181 0.99030 RFO step: Lambda=-7.17365388D-08. 1 2 0.00051775 0.00000022 0.00000013 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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1.91778 1.85914 1.88926 1.94354 1.85485 2.14018 1.83409 2.30871 2.16404 2.06588 2.05326 1.89954 1.92744 1.88436 1.96933 1.86736 1.91306 1.97007 1.93813 1.85553 1.90527 1.91000 1.88226 1.93291 2.11185 2.23832 1.94896 1.93871 1.94820 1.89102 1.88523 1.84762 1.94850 2.15124 2.18344 2.12309 1.95734 2.20275 0.08105 -2.08976 2.10212 0.00331 -3.13858 -0.22671 1.87430 -2.33536 2.79509 -1.38708 0.68645 -0.18261 1.88673 -2.30452 3.08628 -1.12757 0.96437 0.07387 -3.09975 3.07698 -0.09663 -2.78707 1.37569 -0.71472 0.36428 -1.75615 2.43663 -0.03110 3.11320 3.10042 -0.03847 0.02136 -3.14102 3.08310 -0.07928 3.12394 0.00148 -0.04468 3.11605 -0.00284 3.13736 -3.11483 0.02536 -0.00191 -3.12904 0.00290 -3.13727 0.54154 -1.53038 2.63657 -1.55937 2.65190 0.53567 2.58442 0.51250 -1.60373 -1.96727 1.19473 0.04545 -3.07574 2.24019 -0.88099 -0.66464 -2.77946 1.39287 1.39695 -0.71786 -2.82872 -2.74614 1.42223 -0.68862 0.51672 -1.53295 2.61914 2.64889 0.59922 -1.53189 -1.52805 2.70547 0.57437 -0.41323 1.73284 -2.46208 2.75951 -1.37760 0.71066 -1.99141 2.16441 0.16226 2.20710 0.07974 -1.92241 0.09816 -2.02920 2.25183 0.90020 -2.26637 3.04313 -0.12344 -1.20724 1.90938 0.00026 3.12606 -3.11955 0.00625 -0.08205 2.06382 -2.11403 3.05700 -1.08032 1.02501 -1.76685 2.37019 0.32729 2.38610 0.23996 -1.80294 0.30707 -1.83906 2.40122 -1.19344 0.91970 2.97738 0.97088 3.08402 -1.14148 3.02718 -1.14286 0.91482 -3.06202 0.07925 1.08053 -2.06138 -0.91343 2.22784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.003162 0.000518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.239509e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 19 19 19 20 21 22 22 23 23 23 24 25 25 25 26 16 18 22 49 21 27 50 27 12 15 16 17 21 38 18 39 40 20 26 44 24 26 13 18 28 14 29 30 15 31 32 33 34 17 19 35 20 36 37 24 22 23 41 25 42 43 45 27 46 47 48 1.2864 1.267 1.4553 1.0022 1.2875 1.392 0.9962 1.2558 1.5012 1.4988 1.3653 1.4719 1.3571 1.0382 1.3752 1.0203 1.0322 1.402 1.3865 1.0383 1.4046 1.3518 1.5413 1.5648 1.1058 1.5497 1.1052 1.1006 1.5452 1.102 1.1034 1.1085 1.1025 1.5399 1.5903 1.1053 1.503 1.1044 1.107 1.4025 1.546 1.5614 1.1082 1.5393 1.1052 1.1033 1.0889 1.5158 1.1073 1.1061 1.0873 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 27 12 12 15 17 17 21 18 18 39 20 20 26 24 7 7 7 13 13 18 12 12 12 14 14 29 13 13 13 15 15 31 7 7 7 14 14 33 1 1 7 8 8 8 16 16 19 2 2 9 17 17 17 20 20 36 10 10 19 4 4 8 3 3 3 21 21 23 22 22 22 25 25 42 11 11 20 23 23 23 27 27 46 10 10 11 5 5 6 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 49 50 15 16 16 21 38 38 39 40 40 26 44 44 26 13 18 28 18 28 28 14 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 7 17 17 16 19 35 19 35 35 9 12 12 20 36 37 36 37 37 19 24 24 8 22 22 21 23 41 23 41 41 25 42 43 42 43 43 20 45 45 27 46 47 46 47 47 11 48 48 6 25 25 106.0894 109.8298 111.767 121.3357 126.4934 122.3536 117.1627 120.4811 118.6847 119.5646 121.5877 107.5858 122.6393 129.7538 104.9408 103.3562 111.7807 108.2135 111.7894 113.6591 107.9991 103.561 110.1095 110.728 110.9638 111.8568 109.5065 103.9203 113.082 109.3451 111.5854 110.3983 108.4525 103.3232 109.5655 111.3497 111.1752 112.996 108.3635 122.4955 119.8711 117.6083 106.8513 112.7621 108.2122 110.4111 110.2815 108.2988 123.911 122.3071 113.7718 114.269 109.8801 106.5196 108.2477 111.3602 106.2735 122.628 105.0857 132.2746 123.9907 118.3553 117.6538 108.826 110.4326 107.9675 112.8377 106.9955 109.6126 112.8809 111.0462 106.3086 109.1723 109.4288 107.844 110.7472 120.9998 128.2469 111.6774 111.0771 111.6232 108.344 108.0191 105.8535 111.6402 123.2577 125.102 121.6429 112.1467 126.2103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 49 49 49 50 50 15 15 15 16 16 16 12 12 12 16 16 16 12 12 15 15 21 21 21 38 38 38 17 17 38 38 39 39 40 40 26 26 44 44 20 20 44 44 26 26 24 24 7 7 7 18 18 18 28 28 28 7 7 13 13 28 28 12 12 12 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 1 1 1 7 7 7 8 8 8 16 16 16 35 35 35 17 17 36 36 37 37 10 10 19 19 4 4 4 8 8 8 3 3 3 21 21 21 41 41 41 22 22 22 42 42 42 43 43 43 23 23 46 46 47 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 22 22 22 27 27 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 26 26 26 26 24 24 26 26 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 27 27 27 27 27 21 23 41 6 25 13 18 28 13 18 28 14 33 34 14 33 34 1 17 1 17 16 19 35 16 19 35 4 22 4 22 2 12 2 12 19 24 19 24 11 48 11 48 20 45 10 48 14 29 30 14 29 30 14 29 30 2 9 2 9 2 9 15 31 32 15 31 32 15 31 32 7 33 34 7 33 34 7 33 34 8 19 35 8 19 35 20 36 37 20 36 37 20 36 37 10 24 10 24 10 24 11 45 11 45 3 23 41 3 23 41 25 42 43 25 42 43 25 42 43 27 46 47 27 46 47 27 46 47 5 6 5 6 5 4.62 -119.7547 120.4189 0.1945 -179.8321 -13.0035 107.3753 -133.8226 160.1524 -79.4688 39.3334 -10.4574 108.1056 -132.0328 176.8164 -64.6206 55.241 4.2273 -177.6023 176.3146 -5.5149 -159.7063 78.8092 -40.9593 20.8827 -100.6018 139.6297 -1.7844 178.3835 177.6075 -2.2246 1.1962 -179.9404 176.6303 -4.5063 178.9721 0.0749 -2.5493 178.5534 -0.1522 179.7539 -178.4858 1.4204 -0.1105 -179.2836 0.1602 -179.7439 31.0443 -87.6572 151.0938 -89.3286 151.9699 30.7209 148.093 29.3914 -91.8576 -112.6646 68.4514 2.6532 -176.2308 128.406 -50.4779 -38.0944 -159.2676 79.7838 80.0154 -41.1578 -162.1064 -157.3715 81.4553 -39.4933 29.6107 -87.8282 150.0703 151.7806 34.3416 -87.7599 -87.5366 155.0244 32.9229 -23.6765 99.2839 -141.0686 158.1029 -78.9366 40.7109 -114.1019 124.0087 9.2967 126.4545 4.5651 -110.1469 5.6166 -116.2728 129.0153 51.5612 -129.8779 174.3418 -7.0972 -69.1856 109.3754 0.0216 179.1191 -178.7233 0.3743 -4.6875 118.2545 -121.1109 175.1543 -61.9037 58.7309 -101.2862 135.7352 18.6911 136.6716 13.693 -103.3511 17.5439 -105.4348 137.5211 -68.3621 52.7125 170.5978 55.6533 176.7278 -65.3869 173.4703 -65.4552 52.4301 -175.4267 4.5453 61.9231 -118.1049 -52.3134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.20109999999977 AuxInfo=1/0/N:14,13,23,25,15,19,24,26,20,17,12,22,27,18,21,16,9,11,10,8,7,3,5,6,2,4,1/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.2,24.1,25.1,26.1,27.1/rA:50O1O1OO1OO1NNNNN2CCCCC3CC3CC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s13;s7s14;s1s7;s8s16;s2s9s12;s17;s10s19;s4s8;s3s21;s22;s11s20;s23;s10s11;s5s6s25;s12;s13;s13;s14;s14;s15;s15;s17;s19;s19;s8;s9;s9;s22;s23;s23;s10;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.458455 0.000000 6.174385 10.320403 0.000000 4.791664 8.355338 2.640422 0.000000 4.888090 9.006857 5.554718 6.342825 0.000000 3.608390 7.912221 4.256639 4.675288 2.236077 0.000000 2.269864 3.392307 7.207730 5.091431 7.028524 5.689598 0.000000 2.678657 6.675958 3.648573 2.290641 4.844044 2.968599 3.695802 0.000000 2.842625 2.268295 8.903172 7.374353 6.937368 5.914322 3.103784 5.325104 0.000000 5.477324 7.601854 5.187167 2.896836 8.551329 6.559134 4.837798 3.747150 7.229003 0.000000 6.787788 7.581086 7.437577 5.140025 10.528293 8.498176 5.554147 5.702184 7.803319 2.268825 0.000000 2.806458 2.442209 8.443855 6.468935 7.396180 6.394350 1.491107 4.916470 2.486505 6.315362 6.855972 0.000000 4.242474 2.800377 9.390663 7.191717 8.744224 7.783217 2.403603 6.011114 3.802658 6.752004 6.951239 1.540059 0.000000 4.658063 3.502101 9.057998 6.631149 9.324157 8.071782 2.415930 5.823750 4.597107 5.706860 5.614951 2.466729 1.538941 0.000000 3.669585 3.947862 7.604377 5.173464 8.287698 6.834334 1.494688 4.385949 4.336449 4.301603 4.586412 2.473616 2.470014 1.537682 0.000000 1.230334 4.311869 6.040295 4.194204 5.829197 4.342128 1.379304 2.434496 3.265834 4.464520 5.663470 2.510345 3.704640 3.756357 2.560253 0.000000 2.422718 5.581996 4.870770 2.813132 6.032703 4.223908 2.501822 1.481337 4.639112 3.083347 4.663268 3.903430 4.846049 4.466052 2.978684 1.541400 0.000000 3.269081 1.218993 9.243992 7.391709 7.812493 6.745645 2.499494 5.605525 1.385525 6.973093 7.299404 1.550618 2.544134 3.366604 3.442906 3.242175 4.626750 0.000000 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8.989404 4.309748 5.295291 1.391962 1.255762 6.597241 3.882886 6.909230 7.510136 9.571855 7.217143 8.520927 8.936721 7.726828 5.315112 5.210605 7.734171 6.128336 7.355688 4.052213 3.143844 2.528071 8.711759 1.515830 8.889778 0.000000 2.606679 3.213650 8.304040 6.735021 7.479672 5.680394 2.124637 4.837917 2.657298 6.925394 7.857492 1.105800 2.228497 3.376537 3.292123 2.665706 4.145277 2.177370 5.107060 6.092630 6.071281 6.998998 6.723195 6.762002 7.293796 7.901214 6.627750 0.000000 4.583977 3.861681 9.299317 7.358994 9.487148 7.622558 2.868859 6.069584 4.584392 7.099797 7.649260 2.183617 1.105160 2.201919 2.854029 4.012393 5.079367 3.480092 5.992723 6.460798 7.071146 8.207216 7.963417 6.839177 8.843575 7.757580 8.488461 2.421656 0.000000 5.032514 2.450297 10.426725 8.397579 10.245718 8.338010 3.318496 6.922660 3.957057 7.750674 7.937192 2.188031 1.100559 2.209681 3.399297 4.576625 5.794867 2.628264 6.340102 6.844770 8.069458 9.259476 9.160591 6.981827 9.925354 8.324916 9.339377 2.791317 1.801356 0.000000 5.633019 4.283122 9.617238 7.235822 10.877926 8.752142 3.329028 6.494800 5.514796 6.088869 5.972720 3.406481 2.225988 1.102000 2.203394 4.615305 5.165831 4.294047 5.561709 5.473778 7.331019 8.733043 8.887104 5.390043 9.996979 6.339653 9.723606 4.239282 2.483578 2.735410 0.000000 5.045164 2.858448 9.704713 7.343350 10.520980 8.340829 2.871110 6.274340 4.274873 6.001327 5.735911 2.821049 2.179865 1.103368 2.189421 4.148008 4.872467 3.077113 4.912974 5.027379 7.293406 8.702056 9.001893 4.833835 9.963063 6.337882 9.446129 3.893753 3.087488 2.427178 1.789286 0.000000 4.097382 5.012256 7.203972 4.880253 8.895336 6.752945 2.141966 4.261264 5.169423 4.274139 4.987233 3.135087 2.930608 2.203186 1.108549 2.916561 3.056182 4.396904 3.840980 3.892658 4.968067 6.359166 6.553537 4.376171 7.758785 4.895927 7.642355 3.690983 2.931977 3.976517 2.428328 3.083189 0.000000 4.118599 4.435111 7.494459 5.014413 9.200261 6.919583 2.159834 4.338842 4.666704 3.608915 3.819201 3.309236 3.384505 2.221288 1.102468 2.886139 2.876500 3.987196 2.857528 2.760112 5.144216 6.643496 7.173960 2.919281 8.296630 4.120340 7.973901 4.182352 3.920641 4.224275 2.769356 2.430909 1.792867 0.000000 3.269750 6.050820 4.979640 2.641891 7.198257 4.996215 2.677478 2.098853 5.300416 2.759487 4.419786 4.133417 4.726502 4.197153 2.660600 2.184706 1.105345 5.125823 2.203338 2.577870 2.658653 4.141483 4.671161 3.729929 5.918364 3.915027 5.861038 4.433061 4.840344 5.778684 4.701623 4.767593 2.385900 2.593214 0.000000 3.267407 4.860940 6.524778 4.463308 7.710405 5.427673 2.944619 3.305369 3.997652 3.426942 4.134397 4.116521 5.045389 4.423791 3.295609 2.537254 2.223327 4.149079 1.104371 2.125622 4.244695 5.557012 6.395088 2.795293 7.219150 4.364075 6.601571 4.743752 5.726435 5.769601 5.278395 4.308788 3.972702 2.690701 2.914507 0.000000 3.680935 6.482793 5.043167 3.303269 6.797817 4.603162 4.112335 2.499766 5.219057 2.946020 4.348599 5.408014 6.435815 5.884390 4.525362 3.198116 2.180727 5.614243 1.106963 2.167140 3.052831 4.209181 5.326925 3.312130 6.130738 4.134939 5.648493 5.788437 6.936275 7.271277 6.653981 5.943982 4.870688 3.962864 2.949904 1.769222 0.000000 2.210268 6.647190 4.043805 3.259885 4.339610 2.069217 3.837402 1.038233 4.899874 4.782210 6.688379 4.826416 6.057015 6.149936 4.820745 2.490818 2.153980 5.444343 3.172023 4.428912 2.085419 2.644555 2.944403 5.754377 3.586723 6.158814 3.071269 4.604704 6.194090 6.968529 6.941545 6.603765 4.838060 4.938765 2.946816 3.688337 2.988100 0.000000 3.643548 2.576611 9.574352 8.111824 8.008177 6.279940 4.001305 6.017857 1.020287 7.779256 8.288527 3.412353 4.631616 5.186939 5.158111 4.100775 5.346627 2.068590 5.348658 6.520637 7.357445 8.219564 8.381075 6.911942 8.608494 8.699589 7.450910 3.634535 5.478372 4.623788 6.269002 4.859399 6.079419 5.390674 6.143722 4.454655 5.669296 5.600701 0.000000 1.904257 3.242171 8.001479 6.656811 6.571489 4.723862 2.869179 4.454317 1.032219 6.778314 7.713643 2.572931 4.085021 4.711843 4.291015 2.609413 3.958689 2.087437 4.377819 5.694669 5.808966 6.613519 6.654863 6.398825 6.937114 7.862189 5.879223 2.488895 4.696161 4.457513 5.786661 4.749980 5.003267 4.668699 4.775130 3.764465 4.698382 3.969528 1.791579 0.000000 4.814350 9.201924 2.083561 3.131327 3.892775 2.611992 6.340480 2.737619 7.380456 5.420228 7.568236 7.439129 8.600685 8.532700 7.078636 5.025302 4.148967 8.025654 4.692102 5.571486 2.149395 1.108246 2.197266 6.942907 2.586231 6.730887 2.729178 7.211996 8.668521 9.554216 9.220248 8.982323 6.927095 6.992330 4.659738 5.490882 4.029511 2.630885 7.951800 6.441947 0.000000 4.065260 8.437979 3.319838 3.601710 4.011765 2.767957 5.363204 2.713854 6.850034 6.007665 8.149929 6.212323 7.173202 7.420263 6.131781 4.278887 3.910849 7.210490 5.246921 6.147845 2.604502 2.213335 1.105152 7.514513 2.169871 7.311540 2.734434 5.714842 6.918825 8.154054 7.982896 8.147288 5.713954 6.473108 4.074580 5.948542 5.160612 2.506762 7.663553 5.894523 2.856075 0.000000 5.770746 10.137485 2.430311 3.789343 4.569997 3.945811 6.933565 3.909389 8.575059 6.527844 8.773399 7.896637 8.761064 8.866603 7.503944 5.863862 5.178069 8.927392 6.335454 6.994039 3.155227 2.150103 1.103323 8.367296 2.171821 7.733238 3.472992 7.450395 8.449818 9.782006 9.322228 9.617145 6.957167 7.730826 5.172589 7.200662 6.117394 3.929192 9.366192 7.619522 2.978921 1.784926 0.000000 5.397600 8.118192 4.286518 1.794803 8.157389 6.115312 5.046082 3.266472 7.363040 1.038348 3.273923 6.546111 7.060506 6.194795 4.713365 4.473797 2.973434 7.313123 2.800349 2.148060 2.804353 4.143275 5.283402 3.221942 6.604242 2.200379 6.807617 6.942712 7.236991 8.070458 6.522597 6.559342 4.439054 4.128671 2.556277 3.840365 3.009719 4.284073 8.042762 6.852962 4.629969 5.200213 5.564011 0.000000 5.930025 6.027200 8.146355 5.728689 10.399587 8.116450 4.726137 5.580992 6.138129 3.292400 2.175865 5.821372 6.104192 4.857586 4.110436 4.922445 4.359623 5.834956 3.098360 2.245813 6.103905 7.554190 8.580294 1.088936 9.626848 3.220185 9.220939 6.737974 6.836625 6.695710 5.301249 4.446984 4.716236 3.025624 4.397806 2.826675 3.756169 6.247771 6.465601 6.232365 7.638371 8.196701 9.186270 4.258549 0.000000 6.216880 10.776815 3.252630 5.217794 2.683084 3.150661 8.006092 4.743970 8.815612 7.818766 10.032994 8.837645 10.002289 10.241054 8.893475 6.727059 6.208897 9.524950 7.082190 8.030950 4.254350 2.794896 2.195824 9.426668 1.107290 9.118540 2.140171 8.312583 9.866019 10.923122 10.899390 10.829365 8.611505 9.047822 6.620594 7.799283 6.525212 4.317287 9.406582 7.793137 2.609959 3.098866 2.562809 6.937386 10.117685 0.000000 5.858329 10.308348 4.276633 5.733917 2.605342 3.192832 7.608078 4.910500 8.430717 8.316409 10.508925 8.226796 9.315086 9.769826 8.562247 6.456728 6.254391 9.043401 7.425871 8.448611 4.700160 3.545208 2.201771 9.841343 1.106062 9.637747 2.135036 7.535674 9.035624 10.197653 10.391307 10.462589 8.212831 8.928105 6.583968 8.054036 7.091578 4.370760 9.106866 7.409481 3.679252 2.566779 2.487876 7.458908 10.489348 1.765958 0.000000 7.655287 9.348603 6.527457 4.297380 10.798167 8.748669 6.700852 5.857541 9.135877 2.181236 2.167874 8.132856 8.258284 7.016537 5.843704 6.550055 5.234179 8.832092 4.672230 3.291414 5.434460 6.684872 7.821632 3.243311 9.190902 1.087268 9.453334 8.759749 8.482173 9.168055 7.030469 7.218990 5.574281 5.025879 4.629542 5.415527 5.042924 6.872680 9.748361 8.846867 7.174161 7.739021 7.941830 2.649137 4.237185 9.460664 10.019458 0.000000 6.283004 10.284052 1.002198 1.985901 6.307442 5.049965 6.995364 3.643833 8.913491 4.507421 6.713329 8.326705 9.121798 8.727411 7.197285 5.955108 4.644266 9.205405 5.150655 5.324737 2.289344 1.982619 3.107536 6.590839 4.276691 5.539932 5.084087 8.270165 9.049805 10.186276 9.135474 9.290611 6.736225 6.992055 4.540704 6.216405 4.778999 4.231472 9.617162 8.084399 2.715127 3.728572 3.000549 3.495089 7.547425 4.219564 5.100647 5.592931 0.000000 5.297855 9.345147 6.121891 7.074131 0.996188 2.392344 7.589055 5.406171 7.089195 9.030802 10.943035 7.936313 9.361234 9.949052 8.897140 6.364612 6.560016 8.141304 7.295054 8.663403 5.807815 4.998940 4.490167 9.938458 3.282825 10.411136 1.967418 7.275291 9.428256 10.021979 10.841422 10.337662 8.990218 9.166045 7.372211 7.535347 6.744604 4.447017 7.415638 6.115868 4.351765 4.605008 5.388906 8.441045 10.287960 3.588626 3.532151 11.069326 6.921649 0.000000 0.2038639 0.1279647 0.0872519 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 302 302 302 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111321 LenC2= 17998 LenP2D= 54682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.66D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1346.41049775291 -1346.21876328713 0.191734465780 -1346.79963406058 -0.580870773454 -1346.88422079292 -0.084586732340 -1346.98304758515 -0.098826792225 -1346.98812499835 -0.005077413199 -1346.98896057627 -0.000835577920 -1346.98905839656 -0.000097820297 -1346.98907389215 -0.000015495587 -1346.98897511174 0.000098780406 -1346.98897890827 -0.000003796523 -1346.98897646388 0.000002444382 -1346.98898029206 -0.000003828178 -1346.98898038917 -0.000000097104 -1346.98898039549 -0.000000006327 -1346.98898039585 -0.000000000357 -1346.98898039603 -0.000000000184 -1346.98898039605 -0.000000000016 -1346.98898040 18 1.341758280752e+03 -8.384784997712e+03 3.078455500146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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. -1.14920347e+00 -2.39015117e+00 -2.45521918e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 7 7 7 7 7 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 -0.028071479 -0.051308575 0.039501376 0.066002719 0.020524438 0.009977854 -0.023993449 0.019167707 -0.010991473 0.007977178 0.048276777 -0.048841810 -0.003481139 -0.029722644 0.005236445 0.036191248 0.050931798 0.025731604 0.000050871 0.005849855 -0.008613230 0.002261156 -0.001609151 -0.002370919 -0.009162178 0.000947930 -0.005801167 0.016691266 0.014523534 0.002278802 -0.002238532 0.010368525 -0.010445122 -0.004435280 -0.008201690 -0.001096922 0.007253454 -0.009445758 -0.002262499 0.009915748 0.007588835 -0.000804271 -0.006881413 0.008323099 0.002221225 0.028241382 0.038588573 -0.035179442 -0.008241726 -0.012234251 -0.012406766 -0.055108995 -0.023585251 0.002756516 0.000484431 0.006669345 0.016006609 0.004469724 0.010173875 0.000123502 0.001510660 -0.044791397 0.056047959 0.002510192 0.004594390 0.009880298 0.001843098 -0.007592468 -0.009881763 -0.015828062 -0.002312444 -0.009021384 -0.013709116 -0.007591264 -0.011540262 0.005082366 -0.011064907 0.014104270 -0.027445295 -0.038676769 -0.017493672 0.001650057 0.009349407 0.003181521 -0.003120333 0.000048039 -0.000500680 -0.006255251 0.000903748 0.000295319 -0.001009566 0.000432470 -0.000119525 -0.003169720 -0.001636121 0.000074444 0.000690943 -0.000108471 0.002247793 -0.000466584 -0.004493971 -0.004971600 -0.003351936 -0.002576956 0.014622567 -0.001216634 0.001862542 -0.005298053 0.001123638 -0.005439748 -0.004894891 -0.002538230 0.002987962 -0.006003437 0.008875169 0.001322769 0.008396554 -0.005204991 -0.001125640 -0.008878764 0.008786983 -0.004538480 -0.009337416 0.000129880 -0.001232936 0.002868380 0.002200354 0.001530582 0.006431848 -0.005980370 -0.007433031 -0.003792554 0.007303607 -0.000640945 0.006129912 0.005478844 0.001319017 -0.000135021 0.003535895 0.004447154 0.006464868 -0.001988625 0.002867409 -0.004116690 0.004124912 -0.000815690 0.003038407 -0.001486868 0.004578777 -0.002818740 0.066002719 0.016555105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1347.02170969880 -1347.02172564448 -0.000015945687 -1347.02172546996 0.000000174523 -1347.02172573933 -0.000000269366 -1347.02172578128 -0.000000041950 -1347.02172578659 -0.000000005315 -1347.02172578705 -0.000000000459 -1347.02172578708 -0.000000000030 -1347.02172578715 -0.000000000073 -1347.02172579 9 1.340912869234e+03 -8.339089654623e+03 3.055959249727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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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-10.009630 -9.980175 -9.975273 -9.964739 -9.955212 -9.940678 -9.940458 -9.935564 -9.932772 -9.923600 -9.914718 -9.913130 -9.906347 -1.045767 -0.985844 -0.976016 -0.964334 -0.950846 -0.928437 -0.921291 -0.888659 -0.874163 -0.828277 -0.786965 -0.757809 -0.750258 -0.730125 -0.701225 -0.689836 -0.664647 -0.622502 -0.618011 -0.596799 -0.570564 -0.557480 -0.553057 -0.547870 -0.541930 -0.525532 -0.511946 -0.509679 -0.493487 -0.485851 -0.478014 -0.474353 -0.457068 -0.452479 -0.448802 -0.439152 -0.435899 -0.428156 -0.421897 -0.416823 -0.405914 -0.399588 -0.395133 -0.384911 -0.383490 -0.378804 -0.375621 -0.366555 -0.361681 -0.357776 -0.355443 -0.351817 -0.350061 -0.348168 -0.342302 -0.342011 -0.336861 -0.328964 -0.326876 -0.324488 -0.306640 -0.303564 -0.290689 -0.265231 -0.255766 -0.252089 -0.243164 -0.239496 -0.236047 -0.232099 -0.222210 -0.206966 -0.201834 -0.195007 -0.079006 -0.061359 -0.052390 -0.034808 -0.009517 0.015873 0.021446 0.044246 0.051466 0.063527 0.066503 0.068899 0.075586 0.078560 0.086510 0.094397 0.097330 0.103776 0.106488 0.113164 0.113797 0.119580 0.123261 0.126697 0.128307 0.131939 0.134687 0.139987 0.143513 0.146944 0.148634 0.158469 0.160506 0.162991 0.167281 0.173597 0.178422 0.180357 0.189962 0.192828 0.198190 0.200402 0.212930 0.214444 0.216611 0.224092 0.227264 0.233050 0.238046 0.249977 0.256114 0.260968 0.263503 0.271638 0.273059 0.278814 0.280175 0.287791 0.291245 0.295657 0.299839 0.309987 0.314460 0.321142 0.323832 0.329394 0.334438 0.336927 0.347025 0.352163 0.360765 0.361908 0.368245 0.373309 0.374603 0.380755 0.388580 0.392159 0.397595 0.402379 0.403677 0.407847 0.419257 0.422525 0.429092 0.435687 0.442927 0.448195 0.452946 0.456508 0.460663 0.469532 0.472636 0.480724 0.490742 0.492629 0.496145 0.499897 0.511070 0.518462 0.525005 0.543129 0.547036 0.557847 0.567840 0.576700 0.578609 0.585496 0.610059 0.614063 0.624033 0.625238 0.636188 0.656588 0.659686 0.673494 0.680092 0.694622 0.709219 0.739281 0.742085 0.753299 0.777428 0.778818 0.789484 0.797302 0.807610 0.813225 0.819938 0.825334 0.833245 0.838241 0.848573 0.856652 0.875241 0.875973 0.884354 0.896011 0.911096 0.915038 0.925177 0.938921 0.950224 0.962314 0.968659 0.982354 0.983593 0.996481 0.999898 1.012957 1.022361 1.026934 1.032762 1.062685 1.073458 1.082451 1.091037 1.105097 1.111746 1.120074 1.121621 1.132425 1.147925 1.154171 1.177453 1.190913 1.207055 1.229674 1.255012 1.271470 1.297195 1.308417 1.327925 1.336362 1.351061 1.368932 1.396107 1.413342 1.449112 1.504733 1.528598 1.565383 1.576393 1.671310 1.684802 1.688818 1.715330 1.747702 22.343082 22.381743 22.415371 22.431933 22.460097 22.491135 22.512898 22.540066 22.578187 22.604841 22.610863 22.622757 22.635193 22.641331 22.658985 22.685015 31.456169 31.488225 31.505357 31.521767 31.531077 41.427537 41.505389 41.511400 41.541825 41.546133 41.556748 29.115869 29.116866 29.117836 29.117624 29.118031 29.117675 22.045268 22.043944 22.043829 22.045178 22.048267 15.958012 15.956606 15.956009 15.958273 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6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13248 0.85925 0.96170 0.88693 1.25769 1.08018 1.04980 0.44809 0.31539 0.34705 1.13252 0.85920 0.97339 0.85262 1.04175 1.03445 1.30137 0.23752 0.37849 0.44688 1.13233 0.85947 0.94347 0.91597 1.11762 1.10202 1.22449 0.41238 0.32800 0.42561 1.13244 0.85933 0.95692 0.88248 1.28270 1.04454 1.07289 0.48938 0.27682 0.37143 1.13237 0.85936 0.95581 0.88727 1.21327 1.17354 1.05914 0.44018 0.40730 0.27026 1.13250 0.85921 0.97088 0.86339 1.04415 1.10677 1.23550 0.24550 0.37422 0.42683 1.15926 0.83093 0.82651 0.70055 0.97832 1.00357 1.07857 0.08590 0.17489 0.30993 1.15915 0.83106 0.82217 0.74714 0.95164 1.07068 1.09562 0.08634 0.29954 0.34388 1.15916 0.83123 0.82818 0.74180 1.01414 1.14640 0.97650 0.22792 0.50822 0.18602 1.15922 0.83100 0.83642 0.75182 1.05172 1.02189 1.03330 0.28755 0.20492 0.26215 1.15988 0.83031 0.89466 0.75131 0.96481 1.04303 0.88328 0.17038 0.26959 0.11566 1.17437 0.81403 0.73456 0.62047 0.84572 0.85856 0.88803 0.05431 0.11589 0.07808 1.17426 0.81422 0.72301 0.66426 0.91198 0.86913 0.89123 0.17483 0.09618 0.17328 1.17427 0.81422 0.72363 0.64632 0.85859 0.86286 0.94648 0.10006 0.09278 0.27014 1.17434 0.81418 0.73444 0.65180 0.88109 0.87989 0.86811 0.09345 0.14445 0.13596 1.17449 0.81400 0.78307 0.28493 0.86437 0.84487 0.78708 0.07538 0.08910 0.11234 1.17433 0.81399 0.72854 0.63263 0.77610 0.88031 0.94628 -0.02817 0.03344 0.14639 1.17460 0.81411 0.79235 0.23301 0.84653 0.73023 0.88598 0.03418 0.16825 0.11484 1.17426 0.81412 0.72256 0.68665 0.95450 0.83875 0.88355 0.27737 0.07209 0.14500 1.17434 0.81419 0.75523 0.31052 0.85104 0.90397 0.82622 -0.01867 -0.04373 0.02573 1.17454 0.81405 0.79030 0.27602 0.90745 0.81587 0.76012 0.09957 0.07965 0.12422 1.17440 0.81401 0.73997 0.58802 0.79859 0.84692 0.91401 0.07466 0.01654 0.16789 1.17429 0.81422 0.72586 0.63363 0.92558 0.84238 0.89784 0.17797 0.03938 0.16705 1.17434 0.81420 0.75232 0.54991 0.91153 0.83541 0.86590 0.23243 0.13913 0.20888 1.17423 0.81421 0.72823 0.64349 0.91292 0.92872 0.85121 0.16924 0.18378 0.11074 1.17438 0.81431 0.77466 0.41905 0.85675 0.82387 0.89983 0.16232 0.13648 0.18454 1.17472 0.81396 0.81527 0.23478 0.81363 0.73910 0.85782 0.10423 0.11970 0.11336 0.51139 0.19045 0.51432 0.26345 0.50698 0.21927 0.51308 0.25046 0.51108 0.22575 0.51359 0.25807 0.51321 0.20454 0.51103 0.21951 0.51120 0.23336 0.50744 0.23985 0.46019 0.10930 0.48948 0.18619 0.46711 0.15397 0.51299 0.25758 0.51195 0.26214 0.50756 0.23660 0.46041 0.15481 0.51586 0.22315 0.50313 0.21844 0.50504 0.22587 0.51248 0.23167 0.46626 0.16372 0.47083 0.14537 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N N N N 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 -0.338561 -0.258185 -0.461357 -0.368928 -0.398490 -0.258948 -0.148431 -0.407223 -0.619563 -0.439985 -0.082911 -0.184030 -0.492388 -0.489348 -0.377723 0.170376 -0.103847 0.205921 -0.568842 0.401163 0.158229 -0.135007 -0.398214 -0.484052 -0.516782 -0.246189 0.213425 0.298154 0.222229 0.273754 0.236462 0.263171 0.228337 0.282257 0.269460 0.255441 0.252708 0.430507 0.324331 0.378924 0.229436 0.225912 0.255841 0.384778 0.260991 0.278428 0.269085 0.255850 0.370028 0.383805 0.00000 -1.06519588e+00 -2.53747555e+00 -1.21418935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7075 -6.4496 -0.3086 7.0017 -182.8827 -178.5674 -145.9561 1.5532 -13.6383 1.1790 -13.7473 -9.4320 23.1793 1.5532 -13.6383 1.1790 -149.1874 -160.1087 40.5191 -118.2848 -19.4868 -47.1816 -38.0266 -17.3508 20.5043 35.0491 -10275.9522 -6133.4245 -1235.6721 -203.3762 -712.9819 -874.7236 615.1769 -202.7575 476.5948 -2450.6030 -1715.9517 -938.4570 350.5913 5.5041 -114.2671 0 -1347.0217258 4.33E-9 2.345E-5 -10.2207828,-7.012444,17.2332268,1.1547839,-10.1397478,0.8765451 C01 [X(C16H23N5O6)] -1.0651959 -2.5374755 -0.1214189 @ -0.000021008 -0.000026575 0.000022658 0.000072642 -0.000007804 -0.000001275 -0.000000429 0.000008131 -0.000009201 0.000012599 -0.000054223 0.000038058 -0.000019108 -0.000005848 0.000001712 0.000037904 0.000030637 0.000015745 0.000025458 -0.000030750 0.000036570 -0.000011296 -0.000002770 0.000039660 0.000018665 -0.000025242 0.000014707 -0.000012213 0.000010244 0.000025553 0.000003901 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-0.000003554 0.000020444 -0.000011124 -0.000018398 0.000007444 -0.000000908 -0.000005483 -0.000004432 0.000008995 -0.000016059 0.000010758 -0.000000226 -0.000002049 0.000000022 -0.000011836 0.000011760 0.000008869 0.000002323 0.000004844 -0.000008939 0.000007688 -0.000000617 0.000000626 0.000003138 0.000005672 0.000015676 0.000006053 -0.000001294 0.000007931 -0.000003242 0.000004310 -0.000004064 0.000007513 0.000005088 -0.000014555 -0.000014584 0.000007802 0.000005707 0.000004460 0.000004165 358.20109999999977 AuxInfo=1/0/N:14,13,23,25,15,19,24,26,20,17,12,22,27,18,21,16,9,11,10,8,7,3,5,6,2,4,1/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.2,24.1,25.1,26.1,27.1/rA:50O1O1OO1OO1NNNNN2CCCCC3CC3CC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s13;s7s14;s1s7;s8s16;s2s9s12;s17;s10s19;s4s8;s3s21;s22;s11s20;s23;s10s11;s5s6s25;s12;s13;s13;s14;s14;s15;s15;s17;s19;s19;s8;s9;s9;s22;s23;s23;s10;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000196249 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H23N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.20109999999977 0 1 AuxInfo=1/0/N:14,13,23,25,15,19,24,26,20,17,12,22,27,18,21,16,9,11,10,8,7,3,5,6,2,4,1/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.2,24.1,25.1,26.1,27.1/rA:50O1O1OO1OO1NNNNN2CCCCC3CC3CC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s13;s7s14;s1s7;s8s16;s2s9s12;s17;s10s19;s4s8;s3s21;s22;s11s20;s23;s10s11;s5s6s25;s12;s13;s13;s14;s14;s15;s15;s17;s19;s19;s8;s9;s9;s22;s23;s23;s10;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17457.inp" -scrdir="/scratch/" chk=000196249-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 000196249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000070 0.102099 0.024525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.706766e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2595.1957885345 316 740 316 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.20109999999977 AuxInfo=1/0/N:14,13,23,25,15,19,24,26,20,17,12,22,27,18,21,16,9,11,10,8,7,3,5,6,2,4,1/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.2,24.1,25.1,26.1,27.1/rA:50O1O1OO1OO1NNNNN2CCCCC3CC3CC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s13;s7s14;s1s7;s8s16;s2s9s12;s17;s10s19;s4s8;s3s21;s22;s11s20;s23;s10s11;s5s6s25;s12;s13;s13;s14;s14;s15;s15;s17;s19;s19;s8;s9;s9;s22;s23;s23;s10;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.561712 0.000000 6.204892 10.444445 0.000000 4.921284 8.509982 2.640413 0.000000 5.494391 9.767570 5.454658 6.657586 0.000000 3.387894 7.838940 4.454002 4.814849 2.312695 0.000000 2.325121 3.474923 7.230014 5.210167 7.698461 5.532932 0.000000 2.673602 6.753392 3.693316 2.335123 5.216727 3.015408 3.656119 0.000000 2.809362 2.332502 8.895607 7.373274 7.580739 5.746289 3.066022 5.276856 0.000000 5.546501 7.696695 5.274440 2.781870 8.838829 6.697425 4.890634 3.801269 7.156116 0.000000 6.931439 7.779219 7.506423 5.045403 10.862547 8.641456 5.735212 5.788997 7.803819 2.265345 0.000000 2.845323 2.484618 8.472409 6.624866 8.152323 6.175696 1.501195 4.882691 2.464707 6.375615 7.047514 0.000000 4.274077 2.837668 9.382248 7.338871 9.509536 7.538823 2.387066 5.940883 3.803892 6.802936 7.174604 1.541273 0.000000 4.681443 3.349645 9.135330 6.818488 10.049362 7.907498 2.387754 5.795940 4.427938 5.774555 5.825252 2.428416 1.549697 0.000000 3.732004 4.039674 7.620128 5.279087 8.922264 6.713405 1.498778 4.346078 4.312883 4.385892 4.853303 2.483674 2.437491 1.545204 0.000000 1.286402 4.386386 6.082926 4.309647 6.448103 4.224438 1.365349 2.419021 3.210517 4.517208 5.800359 2.499923 3.672815 3.724735 2.558236 0.000000 2.449314 5.658295 4.918992 2.870132 6.492170 4.210903 2.486762 1.471883 4.566926 3.138632 4.778074 3.896131 4.813987 4.454581 2.977169 1.539858 0.000000 3.316047 1.266998 9.307278 7.507533 8.529999 6.596767 2.538831 5.621128 1.375188 7.020204 7.450511 1.564849 2.571928 3.241502 3.494880 3.262944 4.645022 0.000000 3.388723 5.748993 5.519620 3.378947 7.335753 5.050985 3.229696 2.550847 4.790473 2.548957 3.789219 4.603061 5.483278 4.824787 3.458154 2.570668 1.590308 4.934779 0.000000 4.744212 6.489722 5.925852 3.485528 8.621946 6.370222 4.019009 3.599077 5.971449 1.402016 2.309936 5.442825 5.981618 4.974705 3.655627 3.721000 2.598676 5.866831 1.503036 0.000000 4.013304 8.039600 2.441334 1.287475 5.421930 3.529765 4.820252 1.357072 6.629868 3.632336 5.847511 6.116003 7.039993 6.766095 5.252139 3.694422 2.479098 6.935403 3.275281 3.911549 0.000000 4.824749 9.187016 1.455321 2.436868 4.430845 3.084609 6.074615 2.485805 7.537967 5.040665 7.276953 7.228184 8.250073 8.146247 6.670112 4.848403 3.875291 8.012550 4.655966 5.376996 1.545989 0.000000 4.844151 9.313933 2.478437 3.540482 3.767372 2.858509 6.234458 3.102458 7.631667 6.175292 8.399578 7.171532 8.171010 8.322443 6.959538 5.066285 4.470855 8.085070 5.604267 6.443659 2.588819 1.561435 0.000000 5.765829 6.561919 7.250132 4.787982 9.952314 7.684116 4.659561 4.967404 6.465791 2.226253 1.404650 5.938919 6.247923 5.010330 3.998837 4.694320 3.836508 6.196786 2.657479 1.402505 5.306668 6.769055 7.839777 0.000000 5.332296 9.875966 3.427327 4.897272 2.413740 2.474611 7.113086 4.096014 7.961717 7.450966 9.644944 7.869832 9.015840 9.337781 8.046516 5.875867 5.514413 8.615665 6.554765 7.573592 3.820834 2.583947 1.539348 8.971957 0.000000 6.774392 8.348894 6.396030 3.988429 10.219024 8.082882 5.806706 5.177421 8.117406 1.386453 1.351758 7.234059 7.438883 6.206561 5.012548 5.666527 4.407348 7.840007 3.690319 2.249999 4.966990 6.329691 7.470780 2.186175 8.784615 0.000000 4.518358 8.989405 4.309748 5.295291 1.391963 1.255763 6.597242 3.882886 6.909230 7.510136 9.571855 7.217144 8.520927 8.936722 7.726828 5.315113 5.210605 7.734172 6.128336 7.355688 4.052213 3.143844 2.528072 8.711759 1.515830 8.889778 0.000000 2.606679 3.213651 8.304040 6.735021 7.479673 5.680393 2.124638 4.837917 2.657298 6.925394 7.857492 1.105800 2.228497 3.376537 3.292123 2.665706 4.145277 2.177371 5.107060 6.092630 6.071281 6.998998 6.723194 6.762002 7.293795 7.901214 6.627750 0.000000 4.583977 3.861681 9.299317 7.358994 9.487149 7.622557 2.868859 6.069584 4.584392 7.099798 7.649261 2.183616 1.105160 2.201920 2.854029 4.012393 5.079367 3.480092 5.992723 6.460798 7.071146 8.207216 7.963417 6.839178 8.843574 7.757581 8.488461 2.421655 0.000000 5.032514 2.450298 10.426726 8.397580 10.245718 8.338010 3.318497 6.922660 3.957057 7.750674 7.937193 2.188031 1.100560 2.209681 3.399297 4.576626 5.794868 2.628264 6.340103 6.844770 8.069458 9.259476 9.160591 6.981827 9.925354 8.324916 9.339377 2.791317 1.801356 0.000000 5.633019 4.283122 9.617239 7.235823 10.877927 8.752142 3.329028 6.494800 5.514795 6.088869 5.972720 3.406481 2.225988 1.102001 2.203394 4.615305 5.165831 4.294047 5.561709 5.473778 7.331020 8.733044 8.887104 5.390043 9.996979 6.339654 9.723607 4.239283 2.483579 2.735410 0.000000 5.045164 2.858449 9.704713 7.343350 10.520981 8.340828 2.871110 6.274340 4.274873 6.001327 5.735911 2.821049 2.179865 1.103368 2.189420 4.148008 4.872467 3.077114 4.912974 5.027379 7.293406 8.702056 9.001893 4.833835 9.963063 6.337881 9.446129 3.893753 3.087488 2.427179 1.789285 0.000000 4.097381 5.012256 7.203972 4.880253 8.895336 6.752944 2.141965 4.261263 5.169423 4.274139 4.987233 3.135086 2.930608 2.203187 1.108549 2.916560 3.056182 4.396904 3.840980 3.892657 4.968067 6.359166 6.553536 4.376171 7.758785 4.895927 7.642355 3.690982 2.931977 3.976517 2.428329 3.083189 0.000000 4.118599 4.435112 7.494459 5.014413 9.200262 6.919582 2.159833 4.338842 4.666704 3.608915 3.819202 3.309236 3.384504 2.221288 1.102468 2.886139 2.876500 3.987197 2.857528 2.760112 5.144216 6.643495 7.173959 2.919281 8.296629 4.120340 7.973901 4.182351 3.920641 4.224275 2.769356 2.430909 1.792866 0.000000 3.269750 6.050820 4.979640 2.641892 7.198258 4.996215 2.677478 2.098853 5.300416 2.759488 4.419786 4.133417 4.726502 4.197154 2.660600 2.184706 1.105346 5.125823 2.203338 2.577871 2.658654 4.141483 4.671161 3.729930 5.918364 3.915027 5.861038 4.433061 4.840344 5.778684 4.701623 4.767593 2.385899 2.593214 0.000000 3.267407 4.860940 6.524779 4.463309 7.710406 5.427672 2.944619 3.305369 3.997652 3.426942 4.134397 4.116521 5.045389 4.423791 3.295609 2.537254 2.223327 4.149079 1.104371 2.125622 4.244696 5.557012 6.395088 2.795293 7.219150 4.364074 6.601571 4.743752 5.726435 5.769601 5.278395 4.308788 3.972702 2.690701 2.914508 0.000000 3.680934 6.482793 5.043168 3.303270 6.797817 4.603161 4.112334 2.499766 5.219056 2.946020 4.348598 5.408014 6.435815 5.884390 4.525362 3.198115 2.180727 5.614243 1.106963 2.167140 3.052832 4.209181 5.326925 3.312129 6.130738 4.134939 5.648493 5.788437 6.936274 7.271277 6.653980 5.943981 4.870687 3.962863 2.949904 1.769221 0.000000 2.210268 6.647190 4.043806 3.259885 4.339611 2.069217 3.837402 1.038233 4.899874 4.782210 6.688378 4.826417 6.057015 6.149937 4.820745 2.490819 2.153980 5.444343 3.172022 4.428912 2.085419 2.644556 2.944403 5.754377 3.586723 6.158814 3.071269 4.604704 6.194090 6.968530 6.941545 6.603765 4.838060 4.938764 2.946817 3.688337 2.988100 0.000000 3.643548 2.576611 9.574352 8.111825 8.008178 6.279939 4.001305 6.017857 1.020287 7.779256 8.288526 3.412353 4.631616 5.186938 5.158111 4.100775 5.346626 2.068589 5.348658 6.520637 7.357445 8.219564 8.381075 6.911942 8.608494 8.699589 7.450911 3.634535 5.478372 4.623788 6.269002 4.859399 6.079418 5.390674 6.143722 4.454655 5.669295 5.600701 0.000000 1.904258 3.242170 8.001479 6.656812 6.571490 4.723862 2.869180 4.454317 1.032219 6.778314 7.713643 2.572932 4.085021 4.711843 4.291015 2.609414 3.958689 2.087437 4.377820 5.694669 5.808967 6.613520 6.654864 6.398825 6.937114 7.862189 5.879224 2.488896 4.696161 4.457513 5.786661 4.749980 5.003266 4.668699 4.775131 3.764465 4.698382 3.969528 1.791579 0.000000 4.814349 9.201924 2.083562 3.131327 3.892776 2.611992 6.340479 2.737619 7.380456 5.420227 7.568236 7.439129 8.600684 8.532700 7.078636 5.025301 4.148966 8.025654 4.692101 5.571485 2.149395 1.108247 2.197266 6.942906 2.586232 6.730886 2.729178 7.211995 8.668521 9.554215 9.220248 8.982323 6.927094 6.992329 4.659738 5.490882 4.029511 2.630884 7.951799 6.441947 0.000000 4.065260 8.437978 3.319838 3.601709 4.011765 2.767957 5.363204 2.713854 6.850034 6.007664 8.149929 6.212323 7.173202 7.420263 6.131781 4.278887 3.910849 7.210490 5.246920 6.147844 2.604501 2.213335 1.105152 7.514512 2.169871 7.311539 2.734434 5.714842 6.918825 8.154054 7.982896 8.147288 5.713953 6.473106 4.074579 5.948542 5.160612 2.506762 7.663552 5.894524 2.856075 0.000000 5.770746 10.137485 2.430311 3.789343 4.569997 3.945811 6.933564 3.909389 8.575059 6.527844 8.773399 7.896637 8.761063 8.866603 7.503944 5.863861 5.178068 8.927392 6.335454 6.994038 3.155227 2.150104 1.103323 8.367296 2.171821 7.733238 3.472992 7.450394 8.449817 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9.190902 1.087267 9.453333 8.759749 8.482173 9.168055 7.030469 7.218989 5.574280 5.025878 4.629542 5.415527 5.042923 6.872680 9.748360 8.846867 7.174160 7.739021 7.941830 2.649137 4.237185 9.460663 10.019458 0.000000 6.283004 10.284052 1.002198 1.985901 6.307442 5.049964 6.995364 3.643833 8.913491 4.507421 6.713330 8.326706 9.121798 8.727412 7.197286 5.955108 4.644266 9.205406 5.150655 5.324737 2.289344 1.982619 3.107536 6.590840 4.276691 5.539932 5.084087 8.270165 9.049806 10.186277 9.135475 9.290611 6.736225 6.992055 4.540705 6.216405 4.778999 4.231472 9.617162 8.084399 2.715126 3.728572 3.000549 3.495090 7.547425 4.219564 5.100646 5.592931 0.000000 5.297855 9.345146 6.121891 7.074131 0.996189 2.392344 7.589055 5.406171 7.089195 9.030802 10.943035 7.936313 9.361234 9.949052 8.897140 6.364612 6.560015 8.141304 7.295054 8.663403 5.807814 4.998940 4.490168 9.938457 3.282825 10.411136 1.967418 7.275291 9.428256 10.021979 10.841422 10.337662 8.990218 9.166045 7.372211 7.535347 6.744604 4.447017 7.415638 6.115868 4.351765 4.605008 5.388906 8.441045 10.287960 3.588626 3.532150 11.069325 6.921649 0.000000 C16H23N5O6 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 0 358.20109999999977 AuxInfo=1/0/N:14,13,23,25,15,19,24,26,20,17,12,22,27,18,21,16,9,11,10,8,7,3,5,6,2,4,1/CRV:7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.2,24.1,25.1,26.1,27.1/rA:50O1O1OO1OO1NNNNN2CCCCC3CC3CC3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s13;s7s14;s1s7;s8s16;s2s9s12;s17;s10s19;s4s8;s3s21;s22;s11s20;s23;s10s11;s5s6s25;s12;s13;s13;s14;s14;s15;s15;s17;s19;s19;s8;s9;s9;s22;s23;s23;s10;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2038639 0.1279647 0.0872519 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= 21736 NPrTT= 111321 LenC2= 17998 LenP2D= 54682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.66D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 302 302 302 302 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1346.44187853615 -1346.58864921759 -0.146770681449 -1346.73524245353 -0.146593235934 -1345.71004562051 1.025196833020 -1346.94138279998 -1.231337179475 -1346.99216720452 -0.050784404536 -1347.02012036866 -0.027953164143 -1347.02134083069 -0.001220462030 -1347.02153810723 -0.000197276542 -1347.02154558318 -0.000007475945 -1347.02173835256 -0.000192769384 -1347.02174092598 -0.000002573420 -1347.02173915667 0.000001769307 -1347.02174334267 -0.000004185998 -1347.02174353226 -0.000000189588 -1347.02174354144 -0.000000009182 -1347.02174354218 -0.000000000734 -1347.02174354227 -0.000000000088 -1347.02174354230 -0.000000000039 -1347.02174354 19 1.340912817169e+03 -8.339089647652e+03 3.055959298406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 402653184 MDV= 402447463 LenX= 402447463 LenY= 402347166 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652364 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= 700000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 3.67D+02 6.62D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 2.34D+02 3.00D+00. 150 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 4.06D-01 4.82D-02. 150 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 3.27D-04 1.43D-03. 107 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 4.32D-08 1.61D-05. 12 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 5.20D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 1.66D-15 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 721 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.792 -9.216 240.902 3.963 19.454 162.781 457.915 -31.786 400.737 12.360 55.660 279.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10190.300S 2017-10-31T23:27:31.000+01:00 -18.83707 -18.79616 -18.77350 -18.76351 -18.75799 -18.74069 -14.06340 -14.05065 -14.03383 -14.01789 -13.97547 -10.06640 -10.02878 -10.02637 -10.00964 -9.98017 -9.97527 -9.96475 -9.95522 -9.94067 -9.94045 -9.93556 -9.93277 -9.92359 -9.91472 -9.91314 -9.90634 -1.04577 -0.98584 -0.97602 -0.96434 -0.95085 -0.92843 -0.92130 -0.88867 -0.87416 -0.82828 -0.78696 -0.75780 -0.75026 -0.73012 -0.70123 -0.68983 -0.66464 -0.62250 -0.61801 -0.59680 -0.57057 -0.55748 -0.55305 -0.54787 -0.54193 -0.52553 -0.51195 -0.50968 -0.49349 -0.48585 -0.47801 -0.47435 -0.45707 -0.45248 -0.44880 -0.43915 -0.43590 -0.42816 -0.42190 -0.41682 -0.40591 -0.39959 -0.39513 -0.38491 -0.38349 -0.37880 -0.37562 -0.36655 -0.36168 -0.35777 -0.35544 -0.35182 -0.35006 -0.34817 -0.34230 -0.34201 -0.33686 -0.32896 -0.32688 -0.32449 -0.30664 -0.30357 -0.29069 -0.26523 -0.25576 -0.25208 -0.24317 -0.23950 -0.23605 -0.23211 -0.22221 -0.20697 -0.20183 -0.19500 -0.07900 -0.06136 -0.05239 -0.03482 -0.00951 0.01587 0.02145 0.04425 0.05147 0.06353 0.06650 0.06890 0.07558 0.07856 0.08650 0.09439 0.09733 0.10377 0.10649 0.11316 0.11380 0.11958 0.12327 0.12670 0.12830 0.13196 0.13468 0.13999 0.14352 0.14695 0.14863 0.15848 0.16050 0.16299 0.16729 0.17360 0.17842 0.18037 0.18996 0.19282 0.19819 0.20039 0.21294 0.21445 0.21662 0.22411 0.22728 0.23305 0.23807 0.24999 0.25612 0.26098 0.26351 0.27163 0.27306 0.27880 0.28014 0.28780 0.29120 0.29569 0.29986 0.30994 0.31445 0.32116 0.32382 0.32940 0.33444 0.33693 0.34703 0.35216 0.36078 0.36194 0.36823 0.37331 0.37461 0.38074 0.38861 0.39216 0.39761 0.40237 0.40369 0.40785 0.41926 0.42252 0.42908 0.43568 0.44292 0.44820 0.45294 0.45651 0.46066 0.46953 0.47263 0.48072 0.49075 0.49263 0.49615 0.49989 0.51105 0.51849 0.52499 0.54313 0.54707 0.55783 0.56784 0.57670 0.57862 0.58551 0.61006 0.61407 0.62403 0.62526 0.63620 0.65658 0.65969 0.67353 0.68011 0.69462 0.70921 0.73929 0.74207 0.75328 0.77743 0.77883 0.78949 0.79734 0.80761 0.81326 0.81993 0.82534 0.83325 0.83826 0.84858 0.85664 0.87525 0.87598 0.88436 0.89601 0.91110 0.91505 0.92518 0.93893 0.95024 0.96231 0.96865 0.98235 0.98361 0.99650 0.99989 1.01294 1.02235 1.02692 1.03278 1.06268 1.07346 1.08246 1.09103 1.10510 1.11175 1.12007 1.12162 1.13243 1.14793 1.15417 1.17745 1.19092 1.20705 1.22967 1.25500 1.27148 1.29722 1.30843 1.32795 1.33635 1.35106 1.36892 1.39613 1.41334 1.44912 1.50474 1.52861 1.56537 1.57637 1.67130 1.68479 1.68880 1.71533 1.74770 22.34309 22.38174 22.41537 22.43193 22.46009 22.49114 22.51289 22.54007 22.57818 22.60485 22.61086 22.62276 22.63520 22.64133 22.65898 22.68502 31.45615 31.48823 31.50536 31.52177 31.53108 41.42754 41.50539 41.51140 41.54182 41.54613 41.55674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N N N N 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 -0.338534 -0.258201 -0.461316 -0.368890 -0.398498 -0.258994 -0.148343 -0.407285 -0.619505 -0.440105 -0.082946 -0.184088 -0.492406 -0.489362 -0.377619 0.170010 -0.103366 0.205891 -0.569109 0.401353 0.158202 -0.135043 -0.398083 -0.484116 -0.516765 -0.246025 0.213505 0.298140 0.222274 0.273780 0.236466 0.263165 0.228329 0.282208 0.269380 0.255473 0.252758 0.430455 0.324329 0.378958 0.229410 0.225879 0.255807 0.384739 0.260966 0.278417 0.269051 0.255817 0.370037 0.383800 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 O O O O O O N N N N N C C C C C C C C C C C C C C C C -0.338534 -0.258201 -0.091279 -0.368890 -0.014698 -0.258994 -0.148343 0.023170 0.083782 -0.055366 -0.082946 0.114052 0.003648 0.010269 0.132918 0.170010 0.166014 0.205891 -0.060878 0.401353 0.158202 0.094367 0.083604 -0.223151 0.030703 0.009792 0.213505 0.00000 1.63298828e+00 -2.03976590e+00 8.72522693e-01 2.60791754e+02 -9.21612901e+00 2.40902361e+02 3.96344635e+00 1.94539998e+01 1.62781126e+02 -5.4386 -4.7273 -2.4014 -0.0006 -0.0003 0.0006 14.1731 27.7790 32.2269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0102 27.7338 32.1817 37.7413 42.7833 55.6787 63.7994 74.0582 90.0847 94.0731 107.5075 110.8246 123.8230 134.0553 157.2678 163.3771 168.0727 194.1594 204.8574 232.0801 242.2171 276.2703 287.6083 297.5236 312.0831 330.0300 343.9222 362.3289 385.0567 425.2770 444.5061 463.5120 480.0395 490.8064 504.9466 526.2745 556.0017 587.6292 597.6896 623.2692 634.6259 643.8139 655.4801 657.2967 671.0769 678.2843 695.5672 755.7115 767.3589 780.0435 790.1601 796.2975 803.4190 816.0215 837.7654 847.8015 865.6991 877.1199 896.0856 900.0854 906.2993 924.9165 934.1851 943.0137 961.4114 970.0586 988.7689 991.2474 1006.4045 1007.8964 1051.4199 1056.3421 1072.0632 1086.8691 1094.0179 1099.6168 1106.4742 1117.3643 1127.0952 1138.5855 1171.7480 1172.0557 1182.0500 1188.3371 1222.2624 1227.5631 1233.6704 1240.9894 1244.3512 1250.4888 1254.9020 1268.7240 1275.4762 1294.0380 1307.6057 1310.0591 1311.1592 1323.9099 1324.4186 1333.8309 1339.9885 1354.1933 1354.9210 1372.8923 1382.0150 1398.2831 1410.7712 1432.3688 1434.8931 1452.6660 1454.0359 1458.9134 1475.2313 1488.0704 1499.2668 1554.6933 1559.2787 1595.5989 1610.8936 1644.1276 1646.2719 2975.4382 2987.7959 2990.7875 3004.1145 3013.0763 3014.0413 3024.5392 3028.4894 3032.2379 3056.6769 3058.3167 3069.0926 3085.6960 3099.8021 3111.8839 3212.9937 3238.9330 3263.7400 3313.1618 3334.3946 3383.2464 3510.7017 3606.7610 7.3325 6.1986 6.4560 6.4197 5.3177 5.5351 8.1489 7.3889 5.3543 4.7831 3.5089 4.8774 7.9524 5.4931 3.8268 5.0517 5.6655 3.7923 4.2786 3.7077 3.4182 3.0629 3.0944 2.9188 6.0088 5.2317 5.5781 6.5526 3.2013 3.0845 3.3785 1.5321 3.4412 2.7558 2.1793 2.6864 2.9785 3.7774 1.7699 3.6583 2.7470 3.1553 2.5183 2.0534 4.1121 2.7359 5.3822 3.8496 4.0136 2.7721 1.4082 1.4761 1.8641 1.4989 3.7292 3.1688 1.9009 1.1044 1.9334 5.6924 2.2078 2.4434 3.0810 3.5568 2.2811 1.5000 2.6092 2.7471 2.8024 2.6212 3.1978 2.9497 1.4567 2.2926 2.1855 2.5081 2.6442 1.9000 3.7120 1.8490 1.3036 1.1847 1.5237 1.2930 1.2352 1.4822 1.6525 1.4887 1.5488 1.5043 1.3431 1.6038 1.5678 1.3970 1.3140 1.4619 1.3615 1.3413 1.3900 1.3989 1.3696 2.6143 4.1670 1.9401 1.5385 2.1771 4.7160 1.0954 2.5886 1.0952 1.0838 1.1447 1.0910 1.1130 2.3771 3.4013 4.2673 4.8094 1.5244 6.7999 6.2142 1.0657 1.0833 1.0639 1.0624 1.0634 1.0724 1.0846 1.0778 1.0624 1.0987 1.0971 1.0982 1.1014 1.1023 1.1027 1.0979 1.0984 1.0911 1.0809 1.0604 1.0643 1.0640 1.0926 0.0008 0.0028 0.0039 0.0054 0.0057 0.0101 0.0195 0.0239 0.0256 0.0249 0.0239 0.0353 0.0718 0.0582 0.0558 0.0794 0.0943 0.0842 0.1058 0.1177 0.1182 0.1377 0.1508 0.1522 0.3448 0.3357 0.3887 0.5068 0.2797 0.3287 0.3933 0.1939 0.4672 0.3911 0.3274 0.4384 0.5425 0.7685 0.3725 0.8373 0.6518 0.7706 0.6375 0.5227 1.0911 0.7416 1.5342 1.2953 1.3925 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