Gaussian 09 GINC-KIMIK2064 CBGUSER 000200537 EM64L-G09RevD.01 5-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 318.2844999999998 1 1 AuxInfo=1/0/N:19,13,24,22,23,20,16,17,18,9,8,5,6,7,10,11,21,14,15,12,4,3,2,1/E:(4,5)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,21.4/rA:50SOON4CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s2s6;s2s7;s3s9;s8;s12;s1s12;s14;s14;s15;s13;s18;s1s20;s16;s17;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s3;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10155.inp" -scrdir="/scratch/" chk=000200537.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 000200537 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 32 16 16 14 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 15 21 10 11 12 40 5 6 7 8 9 25 26 10 27 28 11 29 30 13 31 32 12 33 34 35 36 37 38 14 15 19 39 16 17 18 22 41 23 42 20 43 44 45 21 46 47 24 48 24 49 50 1.7359 1.7341 1.4359 1.4329 1.4536 0.9865 1.5403 1.5286 1.5328 1.5336 1.5276 1.1157 1.1212 1.531 1.1204 1.1228 1.536 1.1142 1.1181 1.5013 1.1216 1.117 1.553 1.1149 1.1113 1.1128 1.1047 1.1043 1.1123 1.5225 1.492 1.331 1.093 1.404 1.4004 1.3685 1.3969 1.0903 1.3983 1.0907 1.4407 1.0814 1.0881 1.0839 1.3636 1.084 1.0801 1.3995 1.0912 1.3978 1.091 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 10 12 5 5 5 6 6 7 4 4 4 9 9 25 4 4 4 10 10 27 4 4 4 11 11 29 4 4 4 13 13 31 5 5 5 12 12 33 2 2 2 6 6 35 2 2 2 7 7 37 3 3 3 9 9 14 8 8 19 12 12 16 1 1 12 14 14 22 14 14 23 15 15 20 13 13 44 18 18 21 1 1 20 16 16 24 17 17 24 22 22 23 1 2 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 21 11 40 6 7 8 7 8 8 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 35 36 35 36 36 7 37 38 37 38 38 9 14 15 14 15 15 19 39 39 16 17 17 12 18 18 22 41 41 23 42 42 20 43 43 44 45 45 21 46 46 20 47 47 24 48 48 24 49 49 23 50 50 93.0096 112.6801 110.7127 109.7323 107.4168 110.7172 108.8361 109.4745 110.6216 114.7549 107.9901 108.1131 109.5453 110.0686 105.9841 112.5819 108.8151 110.0921 110.1746 110.9417 103.8623 111.8181 110.0764 108.7086 110.4215 108.6471 107.0236 112.8031 108.4886 108.8732 109.3463 111.2989 105.7534 114.8656 108.8484 112.0255 107.6885 108.2176 104.6175 110.7513 102.238 109.9004 111.1642 113.2151 109.0108 109.9257 110.4299 102.4729 113.004 111.2758 109.2319 103.3371 109.3161 108.4791 112.431 111.2016 111.6694 122.8933 115.4 121.6199 119.682 120.5755 119.7423 120.2478 110.2094 129.498 119.9748 120.5884 119.4323 120.094 120.1314 119.7708 113.118 125.3323 121.5477 122.75 124.8852 112.3575 113.288 121.8704 124.8415 110.3737 121.4083 128.2179 120.1878 119.9166 119.8927 120.126 119.8999 119.9713 119.8738 120.0231 120.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 21 21 15 15 11 11 11 10 10 10 40 40 40 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 31 31 32 32 5 5 5 33 33 33 34 34 34 3 3 9 9 15 15 3 3 9 9 14 14 8 8 39 39 12 12 17 17 12 12 16 16 1 1 12 12 14 14 41 41 14 14 42 42 15 15 43 43 18 18 46 46 16 16 48 48 17 17 49 49 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 15 15 21 21 10 10 10 11 11 11 12 12 12 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 12 18 20 47 6 35 36 7 37 38 9 14 15 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 2 35 36 2 35 36 2 35 36 2 37 38 2 37 38 2 37 38 19 39 19 39 19 39 3 14 15 3 14 15 3 14 15 16 17 16 17 16 17 1 18 1 18 1 18 44 45 44 45 22 41 22 41 23 42 23 42 20 43 20 43 24 48 24 48 24 49 24 49 21 46 21 46 1 47 1 47 23 50 23 50 22 50 22 50 178.1207 0.3296 -0.1891 179.8731 59.8119 178.3178 -66.0236 -61.1256 64.2272 -179.5161 154.3039 -85.7863 36.1977 63.2598 -174.2552 -59.9975 -178.5756 -56.0906 58.1671 -57.6929 64.792 179.0497 167.4051 44.9724 -68.2406 50.1246 -72.308 174.479 -70.8951 166.6722 53.4592 -170.1662 66.7082 -50.2194 -51.4229 -174.5486 68.5238 68.891 -54.2347 -171.1623 -62.0975 59.2013 173.8368 176.7971 -61.9041 52.7314 56.8655 178.1642 -67.2002 -101.8171 137.381 22.1823 136.5416 15.7396 -99.459 20.3872 -100.4147 144.3867 -54.2789 -167.2187 69.6788 67.385 -45.5549 -168.6573 -178.1639 68.8962 -54.2063 57.0269 -66.8402 169.8378 179.9567 56.0897 -67.2323 -62.9559 173.177 49.855 -118.028 65.3142 121.1614 -55.4964 4.6919 -171.9658 74.4338 -43.3177 -169.3758 -164.13 78.1185 -47.9397 -51.5589 -169.3104 64.6315 -174.6163 5.5031 -60.4655 119.6539 65.3392 -114.5414 -115.722 61.5914 131.2917 -51.395 4.8131 -177.8736 -176.9496 1.9914 -0.4954 178.4456 -179.4845 -0.2655 0.3971 179.6161 179.4871 0.1965 -0.3934 -179.684 -0.3829 179.1033 -177.9099 1.5763 -0.1461 179.2327 -179.3742 0.0046 0.1384 -179.2513 179.4316 0.0419 0.2514 -179.8683 -179.2568 0.6235 0.0049 179.9373 -179.8713 0.0612 -0.11 179.4479 -179.489 0.0689 0.1142 -179.4434 179.5034 -0.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 298 300 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= 20100 NPrTT= 100262 LenC2= 17644 LenP2D= 54594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.72D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00313 0.00447 0.00458 0.00516 0.00670 0.00826 0.00835 0.00964 0.01247 0.01450 0.01577 0.01673 0.01881 0.01932 0.02001 0.02058 0.02078 0.02106 0.02111 0.02112 0.02116 0.02126 0.02176 0.02256 0.02313 0.02509 0.02815 0.02991 0.03106 0.03223 0.03535 0.03765 0.04170 0.04540 0.04626 0.04665 0.04768 0.05005 0.05052 0.05316 0.05535 0.05638 0.05854 0.05986 0.06035 0.07047 0.07716 0.07994 0.08215 0.08379 0.08474 0.09161 0.09439 0.09586 0.09758 0.10642 0.11387 0.11683 0.12872 0.13001 0.13138 0.13367 0.14144 0.14928 0.15622 0.15893 0.15931 0.15989 0.15998 0.15999 0.16000 0.16001 0.16005 0.16029 0.16058 0.16118 0.17416 0.17773 0.19302 0.20502 0.21951 0.22000 0.22104 0.22208 0.22313 0.23238 0.23879 0.24081 0.25254 0.26414 0.27257 0.27778 0.27872 0.28482 0.28576 0.29104 0.29174 0.29662 0.30034 0.30688 0.31214 0.31413 0.31457 0.31563 0.31742 0.31803 0.31972 0.31988 0.32162 0.32198 0.32300 0.32335 0.32563 0.33161 0.33189 0.33656 0.34497 0.34650 0.34665 0.34682 0.34707 0.34768 0.35030 0.35274 0.35511 0.35538 0.35872 0.36011 0.37088 0.38182 0.38545 0.38748 0.41648 0.41777 0.45358 0.45720 0.45835 0.46161 0.48034 0.50145 0.50833 0.58993 0.61559 RFO step: Lambda=-1.47759134D-07. 1 2 0.00099141 0.00000061 0.00000044 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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2.08331 2.08195 2.09762 2.09776 2.08183 2.91627 2.87402 2.56309 2.07565 2.68513 2.67446 2.63333 2.66724 2.07254 2.67227 2.06864 2.72031 2.06638 2.06911 2.07407 2.61908 2.06362 2.05740 2.67328 2.06933 2.66973 2.06961 2.06893 1.57536 1.91542 1.88732 1.92598 1.85453 1.93869 1.88027 1.91799 1.94475 2.09525 1.82659 1.84296 1.87803 1.92795 1.88187 1.96223 1.84826 1.86291 1.91103 1.96749 1.90732 1.96418 1.87732 1.84910 1.93920 1.91715 1.91419 1.98376 1.82459 1.86946 1.96651 1.92469 1.88855 2.09336 1.80899 1.94244 1.86574 1.89106 1.84335 1.94425 1.84642 1.92494 1.89387 1.96565 1.88350 1.94203 1.93080 1.84991 1.95050 1.89907 1.88766 1.82536 1.92933 1.88589 1.94881 1.91035 1.95848 2.15013 2.05447 2.07578 2.08826 2.11997 2.07463 2.11472 1.92706 2.23715 2.10474 2.10011 2.07776 2.10419 2.08729 2.09159 1.99144 2.15509 2.13659 2.11750 2.13378 2.03161 1.97497 2.15924 2.14898 1.95591 2.07494 2.25226 2.09760 2.09023 2.09523 2.09910 2.08929 2.09475 2.08602 2.09775 2.09932 3.05534 0.00499 -0.00013 3.12975 1.05733 3.11197 -1.13878 -1.05622 1.12293 -3.11798 2.52616 -1.65711 0.49219 1.44007 -2.73431 -0.75041 -2.80945 -0.70065 1.28325 -0.69158 1.41723 -2.88206 2.90712 0.82087 -1.21017 0.88954 -1.19670 3.05544 -1.23228 2.96466 0.93362 -2.95490 1.18667 -0.85954 -0.89078 -3.03240 1.20457 1.21430 -0.92732 -2.97353 -1.05378 1.09750 3.09908 3.09312 -1.03878 0.96280 1.01032 -3.12159 -1.12001 -1.27240 2.93357 0.96003 2.92766 0.85045 -1.12310 0.87758 -1.19963 3.11001 -1.00016 -3.02592 1.17326 1.04915 -0.97661 -3.06062 -3.10692 1.15051 -0.93350 1.00284 -1.16521 3.03471 3.10929 0.94124 -1.14203 -1.05273 3.06240 0.97914 -2.12293 1.10011 2.08866 -0.97148 -0.02351 -3.08365 1.26376 -0.82311 -3.00244 -2.97114 1.22518 -0.95416 -0.99190 -3.07877 1.02508 -2.98308 0.18588 -0.95874 2.21023 1.19353 -1.92068 -1.83647 1.19628 2.46872 -0.78171 0.29501 -2.95543 -3.06353 0.05061 -0.00433 3.10981 -3.12606 -0.02152 -0.01113 3.09341 3.11942 -0.00565 0.00500 -3.12008 -0.00867 3.12156 -3.05091 0.07931 0.00687 3.13149 -3.09814 0.02648 0.00542 -3.12634 3.13045 -0.00130 0.00885 -3.13266 -3.12151 0.02016 -0.00469 -3.13308 3.13682 0.00843 0.00364 3.13118 -3.12093 0.00661 -0.00975 -3.13728 3.12197 -0.00556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000015 0.006508 0.000991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.980968e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 15 21 10 11 12 40 5 6 7 8 9 25 26 10 27 28 11 29 30 13 31 32 12 33 34 35 36 37 38 14 15 19 39 16 17 18 22 41 23 42 20 43 44 45 21 46 47 24 48 24 49 50 1.8145 1.7888 1.4679 1.4647 1.5056 0.9912 1.5585 1.5511 1.5478 1.5567 1.5417 1.1042 1.104 1.5333 1.103 1.1026 1.5359 1.1029 1.1034 1.5097 1.1048 1.1005 1.56 1.1062 1.1025 1.1017 1.11 1.1101 1.1017 1.5433 1.521 1.3563 1.0984 1.4209 1.4153 1.3935 1.4114 1.0967 1.4141 1.0947 1.4395 1.0935 1.0949 1.0976 1.386 1.092 1.0887 1.4146 1.095 1.4128 1.0952 1.0948 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 10 12 5 5 5 6 6 7 4 4 4 9 9 25 4 4 4 10 10 27 4 4 4 11 11 29 4 4 4 13 13 31 5 5 5 12 12 33 2 2 2 6 6 35 2 2 2 7 7 37 3 3 3 9 9 14 8 8 19 12 12 16 1 1 12 14 14 22 14 14 23 15 15 20 13 13 44 18 18 21 1 1 20 16 16 24 17 17 24 22 22 23 1 2 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 21 11 40 6 7 8 7 8 8 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 35 36 35 36 36 7 37 38 37 38 38 9 14 15 14 15 15 19 39 39 16 17 17 12 18 18 22 41 41 23 42 42 20 43 43 44 45 45 21 46 46 20 47 47 24 48 48 24 49 49 23 50 50 90.2595 109.7491 108.1375 110.3657 106.2616 111.0741 107.7276 109.8874 111.4203 120.0402 104.6553 105.5939 107.6044 110.4702 107.8255 112.4091 105.8981 106.7504 109.5048 112.729 109.2747 112.5308 107.5628 105.953 111.1146 109.8389 109.6753 113.654 104.5417 107.1055 112.6712 110.2859 108.2119 119.9495 103.6484 111.2901 106.908 108.3398 105.6105 111.3962 105.7937 110.2988 108.5103 112.6068 107.9262 111.2683 110.6185 105.996 111.7645 108.8061 108.1546 104.5756 110.5474 108.0555 111.6605 109.4554 112.2128 123.1962 117.711 118.9325 119.654 121.46 118.8681 121.1645 110.4097 128.1832 120.5926 120.3274 119.0466 120.5619 119.6023 119.8292 114.1051 123.4718 122.4196 121.3202 122.2553 116.4072 113.1572 123.717 123.1258 112.0662 118.8864 129.043 120.1854 119.7606 120.0469 120.2689 119.7054 120.0233 119.5189 120.1913 120.2848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 21 21 15 15 11 11 11 10 10 10 40 40 40 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 31 31 32 32 5 5 5 33 33 33 34 34 34 3 3 9 9 15 15 3 3 9 9 14 14 8 8 39 39 12 12 17 17 12 12 16 16 1 1 12 12 14 14 41 41 14 14 42 42 15 15 43 43 18 18 46 46 16 16 48 48 17 17 49 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 15 15 21 21 10 10 10 11 11 11 12 12 12 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 12 18 20 47 6 35 36 7 37 38 9 14 15 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 2 35 36 2 35 36 2 35 36 2 37 38 2 37 38 2 37 38 19 39 19 39 19 39 3 14 15 3 14 15 3 14 15 16 17 16 17 16 17 1 18 1 18 1 18 44 45 44 45 22 41 22 41 23 42 23 42 20 43 20 43 24 48 24 48 24 49 24 49 21 46 21 46 1 47 1 47 23 50 23 50 22 50 22 175.0295 0.247 0.0501 179.3522 60.5779 178.2997 -65.234 -60.5002 64.3599 -178.6284 144.8614 -94.8235 28.3267 82.4875 -156.692 -43.0206 -160.986 -40.1655 73.5059 -39.6471 81.1734 -165.1552 166.6236 47.0877 -69.2818 51.013 -68.5229 175.1076 -70.5455 169.9186 53.5491 -169.3607 67.9305 -49.3129 -51.0774 -173.7861 68.9705 69.5224 -53.1864 -170.4298 -60.37 62.8832 177.5692 177.2178 -59.529 55.157 57.8941 -178.8527 -64.1667 -72.8977 168.069 55.0011 167.7543 48.721 -64.347 50.2863 -68.747 178.185 -57.3305 -173.3992 67.1941 60.0826 -55.986 -175.3928 -178.0429 65.8885 -53.5183 57.4612 -66.7534 173.8809 178.1512 53.9366 -65.4291 -60.3141 175.4714 56.1057 -121.5358 63.123 119.7766 -55.5646 -1.2545 -176.5957 72.4081 -47.1612 -172.0297 -170.2193 70.2114 -54.6571 -56.8242 -176.3935 58.738 -170.9015 10.6526 -54.9228 126.6313 68.3953 -110.0507 -105.2117 68.5636 141.4677 -44.7569 16.9204 -169.3042 -175.5449 2.8857 -0.2577 178.173 -179.1138 -1.2341 -0.6275 177.2521 178.7308 -0.3298 0.273 -178.7876 -0.4843 178.8534 -174.803 4.5347 0.3918 179.4248 -177.5147 1.5183 0.3186 -179.1173 179.3772 -0.0588 0.5394 -179.5017 -178.8061 1.1528 -0.3311 -179.5443 179.7098 0.4965 0.2052 179.397 -178.825 0.3668 -0.5585 -179.7495 178.8756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2844999999998 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3.624324 2.362268 3.713418 4.241128 0.000000 7.473720 3.307375 3.868077 2.154582 3.497843 2.698074 2.800518 1.100456 4.082787 2.713118 2.812432 4.698775 2.154571 5.535059 5.829504 6.527231 5.767866 6.062349 2.635948 7.449585 8.194104 7.541581 6.900269 7.709756 3.859204 4.262414 3.730910 2.918890 3.072392 3.808347 1.786503 0.000000 4.062190 6.376059 3.375481 3.533473 2.098961 4.333458 4.526989 3.994759 1.106236 5.808268 5.950934 2.158964 4.116229 2.856345 2.669246 2.858893 4.197033 3.166474 5.421400 4.374888 4.824531 4.186993 5.196201 5.196828 2.310015 2.492084 4.336490 4.165992 4.530327 4.528059 3.728699 5.066759 0.000000 4.509541 5.896107 2.602784 2.948928 2.197001 3.867628 4.192927 2.720530 1.102491 5.158064 5.398814 2.175172 2.828939 3.504505 2.723793 4.121847 4.572544 2.781198 4.125576 4.197015 4.990401 5.487624 5.836879 6.223240 2.531229 3.109529 4.316461 3.549344 4.151773 4.610678 2.257502 3.782927 1.759441 0.000000 7.856446 2.061237 4.550384 3.499541 4.681965 2.153481 3.861934 4.136327 5.524825 1.101695 3.326490 5.395401 5.545145 5.245585 6.811890 6.254012 4.596417 7.679486 6.218582 8.958533 9.166323 6.646615 5.123183 6.144824 5.478306 4.561844 2.454756 2.567055 4.901622 4.060307 4.315547 3.713574 6.461250 5.922895 0.000000 7.967958 2.125401 4.281335 2.911470 4.384128 2.211749 3.348894 2.902242 5.149560 1.110021 2.700833 5.301703 4.229177 5.651003 6.621486 6.742990 5.354928 7.195954 4.696937 8.533605 9.002440 7.449058 6.226087 7.223053 5.029203 4.686059 3.110614 2.557045 4.149363 4.015127 3.218586 2.158643 6.176754 5.221332 1.788485 0.000000 9.186244 2.126706 5.693827 2.897899 4.332759 3.341306 2.203557 2.906573 5.491886 2.697425 1.110085 6.290258 3.425689 6.742689 7.614107 7.498212 6.852380 8.014874 3.429309 9.443356 10.106257 8.254642 7.679401 8.339951 4.410607 4.778584 4.003801 4.149422 2.524029 3.108855 3.884715 2.273975 6.302443 5.454824 3.684369 2.523683 0.000000 9.807474 2.061178 6.624861 3.502430 4.628394 3.868273 2.159533 4.158959 6.062212 3.329053 1.101669 6.933458 4.572861 7.059972 8.353895 7.547773 7.150989 8.925528 4.694086 10.361507 10.902436 8.069390 7.706699 8.145490 4.554743 4.739653 4.061747 4.911253 2.547606 2.467804 5.148551 3.835508 6.681892 6.279868 4.110949 3.685261 1.791105 0.000000 6.771723 5.553592 4.368224 2.953210 2.871346 4.385212 3.514361 2.242279 2.965310 5.236442 4.566215 4.309580 1.098387 5.447546 4.981771 5.959511 6.372255 4.804076 2.118391 6.134993 7.114748 7.207833 7.557438 7.926809 2.488180 3.953296 5.006754 4.511258 2.955177 4.250743 2.616889 3.128012 3.405876 2.266531 6.251070 5.109842 4.363593 5.272690 0.000000 3.435670 6.244556 0.991245 4.244305 4.136575 3.877380 5.784456 4.080815 3.219133 4.934148 6.482969 2.044196 5.109991 2.958842 2.409230 4.287699 3.115088 3.049869 6.262248 4.043922 4.266300 5.370121 4.489891 5.457907 5.091406 4.484598 4.347612 2.830170 6.287594 6.129168 3.063288 4.598245 4.053060 3.279622 5.154205 4.918168 6.530044 7.541296 5.122804 0.000000 3.429109 7.225670 4.219739 4.906200 3.500069 5.131381 5.802374 5.784556 2.907118 6.645714 7.157901 2.766604 6.230243 2.189861 3.098635 1.096742 3.441041 4.145726 7.561701 4.932635 4.718144 2.167517 3.916439 3.436190 3.937882 3.076732 4.682395 4.915658 6.081231 5.414780 5.448344 6.742718 2.301967 3.856566 6.989159 7.271823 7.753555 7.811527 5.642827 4.698551 0.000000 4.131336 5.480091 2.423741 4.327311 4.248986 3.281328 5.586338 4.963450 3.992914 4.284961 6.162080 2.785418 6.262761 2.175289 3.767229 3.435487 1.094692 4.979691 7.465016 5.909537 5.660142 3.917228 2.176725 3.441062 5.345895 3.959416 3.149236 2.480287 6.411086 5.535456 4.342539 5.342704 4.690205 4.658317 4.072540 4.764089 6.574807 7.087003 6.374563 2.563703 4.349348 0.000000 3.706580 7.910548 3.293186 5.087716 4.384521 5.710234 6.427184 4.554553 2.943423 6.948006 7.526612 2.951570 4.571801 4.406921 2.195038 5.032867 5.446071 1.093485 5.638274 2.226149 3.381830 6.423552 6.753019 7.176030 4.733392 5.126623 6.188837 5.055535 6.372952 6.861008 3.737109 5.455197 3.144602 2.271715 7.570569 6.849985 7.449451 8.464870 3.971598 3.308096 4.671687 5.428537 0.000000 9.108921 6.230349 6.385248 4.562939 5.038959 5.912232 4.544879 3.521500 5.387224 6.210102 4.987725 6.638695 2.140674 7.777005 7.297116 8.356722 8.543507 6.945360 1.094922 8.184757 9.299856 9.550296 9.719630 10.179469 4.542741 6.053356 6.682545 6.195721 3.745753 5.490550 4.178016 3.727658 5.852721 4.642786 7.294085 5.787941 4.355290 5.450113 2.457024 7.067758 8.073823 8.391627 5.969904 0.000000 9.192728 4.917023 5.914052 3.939163 4.951121 4.964390 3.904403 2.789412 5.511786 4.871358 3.837728 6.516939 2.152502 7.537262 7.411940 8.334081 8.012971 7.280454 1.097553 8.605133 9.602177 9.435464 9.158841 9.814397 4.769547 5.873627 5.867245 5.299000 3.462667 4.990130 3.574124 2.441209 6.252626 4.907663 5.914952 4.269422 2.946151 4.417841 3.112442 6.596189 8.295391 7.685794 6.404639 1.863441 0.000000 3.696504 10.392858 5.279492 7.624135 6.783704 8.064252 8.991055 7.157313 5.252069 9.331842 10.113278 4.818654 7.171900 5.931136 3.404516 6.327460 6.887195 2.238291 8.158172 1.092024 2.183474 7.548957 8.022428 8.322393 7.138697 7.338542 8.427348 7.275588 8.955587 9.325746 6.264998 8.008587 5.146268 4.820805 9.811497 9.246117 10.058014 11.058605 6.514552 4.888702 5.894008 6.925824 2.632038 8.369228 8.924179 0.000000 2.503315 11.017508 5.742003 8.479990 7.506489 8.546038 9.887333 8.419565 6.030530 9.890769 11.026027 5.073074 8.783844 5.548472 3.613298 5.733908 6.266293 3.415151 9.959086 2.237662 1.088726 6.592626 7.056468 7.211952 8.065822 7.697134 8.637240 7.687697 10.081241 9.979557 7.485163 9.264188 5.831083 6.072445 10.123934 10.020298 11.183666 11.966875 8.179601 5.208417 5.501831 6.466559 4.394974 10.343205 10.670767 2.669413 0.000000 4.923286 7.940893 5.942213 6.382165 5.206349 6.195102 6.994804 7.584693 5.104719 7.526147 8.172595 4.736381 8.232228 3.449239 5.214091 2.173852 3.917574 6.428276 9.535093 7.040768 6.466003 1.095043 3.436625 2.179826 5.675193 4.339813 5.373546 6.130480 7.476972 6.287628 7.354627 8.389846 4.665426 6.160480 7.584393 8.383292 8.988052 8.660532 7.788679 6.364046 2.487617 5.012132 7.068031 10.129983 10.150145 8.050086 7.013289 0.000000 5.421695 6.431900 4.848019 5.978432 5.760216 4.808969 6.850088 7.006021 5.807351 5.589067 7.352987 4.755690 8.282897 3.445515 5.636141 3.915495 2.175798 6.995094 9.486546 7.749844 7.168866 3.436906 1.095185 2.177990 6.752683 5.028407 4.140940 4.451259 7.779388 6.425177 6.600599 7.342238 6.213395 6.706902 5.062156 6.366004 8.029406 8.050828 8.356870 5.006429 5.011323 2.501352 7.594582 10.411969 9.688431 8.827235 7.775178 4.344497 0.000000 5.759485 7.603319 6.192314 6.838455 6.143386 6.077824 7.466548 8.099176 6.235148 7.096355 8.271375 5.483620 9.108192 3.940675 6.199654 3.442099 3.444532 7.576986 10.376225 8.225005 7.519176 2.181198 2.180499 1.094830 6.887581 5.183527 5.158108 5.964603 8.239883 6.757730 7.828563 8.653591 6.211723 7.296073 6.786905 8.020250 9.122211 8.780907 8.941261 6.494998 4.338155 4.346128 8.254494 11.162243 10.765888 9.308204 8.026671 2.513530 2.512867 0.000000 0.3238200 0.1545784 0.1180966 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= 286 286 288 289 289 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 100262 LenC2= 17666 LenP2D= 54725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.15D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 282 283 284 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1378.81661363790 -1378.89140102521 -0.074787387302 -1379.21966703135 -0.328266006142 -1379.25097431631 -0.031307284958 -1379.27022279014 -0.019248473830 -1379.27400884991 -0.003786059771 -1379.27417036066 -0.000161510756 -1379.27420033259 -0.000029971930 -1379.27434901606 -0.000148683464 -1379.27435593321 -0.000006917158 -1379.27435368602 0.000002247190 -1379.27435697177 -0.000003285744 -1379.27435702660 -0.000000054833 -1379.27435702807 -0.000000001469 -1379.27435702848 -0.000000000405 -1379.27435702845 0.000000000026 -1379.27435702843 0.000000000016 -1379.27435703 17 1.374269356202e+03 -7.837576035098e+03 2.768577033545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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. -2.48272879e+00 -1.07278847e-01 1.22906661e+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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033151927 -0.030655453 -0.024018546 -0.009068363 -0.002681722 -0.020259561 -0.007784262 0.018816777 -0.013269824 0.002765063 -0.004310167 -0.003207974 0.005999029 -0.014683835 0.000501005 0.009513970 0.018453654 -0.016544453 -0.007961422 -0.020743379 -0.002403795 -0.006550098 0.018947477 0.008712470 0.009109341 0.000296190 0.014627315 0.002645782 0.005296505 -0.008261588 -0.004916972 -0.011222280 -0.003035543 -0.002186587 -0.000750609 0.001704686 0.018173339 0.004667263 -0.010152764 -0.003826176 0.001351615 0.005196395 -0.010555275 -0.004775636 0.003054702 -0.000070304 -0.003476691 0.006321120 -0.004048650 0.005717274 -0.005180268 0.002916215 0.017996353 0.013568814 -0.020643066 -0.008936800 0.016763282 -0.020070610 0.014992777 0.010934130 0.013620137 0.006540887 0.003971174 0.005311469 -0.008935289 0.006377949 -0.000519425 -0.001102963 -0.011661655 0.004486854 -0.010012941 -0.006914366 -0.004654772 0.005915118 -0.006632576 -0.007015626 0.007021133 0.006176474 -0.008790333 -0.000121716 0.010413699 -0.007884733 -0.013270994 0.000682659 0.003874389 0.007463396 -0.002458372 -0.000235741 0.009380619 0.005561697 -0.005714551 -0.008423449 -0.007245780 0.008037727 -0.007546000 0.001226534 -0.003565612 0.000691698 -0.006169586 0.005079463 -0.003325541 -0.002589227 0.005409222 0.002911219 0.010175792 -0.000275821 0.004478967 0.002244436 -0.002300518 -0.000794397 0.004451881 0.003914753 -0.000004914 0.010828646 0.000116221 -0.002358908 0.004803185 0.004512199 0.001181874 -0.000297524 0.000661118 0.000251205 0.003855143 -0.001319423 0.001396385 -0.000585457 -0.007693816 0.002278511 0.001615267 0.003479397 -0.003650316 0.005077468 -0.005042789 0.006595336 -0.007706916 0.002924985 0.004119316 0.003084505 0.005353123 -0.000955560 -0.000734273 0.001183674 -0.001982752 0.001412759 -0.000343760 -0.000082334 -0.002777875 0.000799306 -0.001956904 -0.001235262 0.033151927 0.008840414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1379.30274578044 -1379.30276882412 -0.000023043680 -1379.30276847973 0.000000344391 -1379.30276903001 -0.000000550282 -1379.30276905436 -0.000000024356 -1379.30276905975 -0.000000005384 -1379.30276905994 -0.000000000190 -1379.30276905993 0.000000000009 -1379.30276905998 -0.000000000046 -1379.30276906 9 1.373220705848e+03 -7.808152308823e+03 2.754509454409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.216905 -18.893028 -18.889537 -14.256388 -10.103678 -10.089861 -10.086372 -10.084442 -10.080537 -10.076983 -10.072258 -10.047330 -10.043684 -10.040272 -10.034090 -10.024950 -10.024907 -10.015121 -10.011401 -10.009683 -10.007287 -10.006931 -10.006791 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0.897927 0.907774 0.921424 0.924076 0.938560 0.947820 0.958626 0.975040 0.984771 0.995221 1.006109 1.014110 1.030215 1.042619 1.053115 1.060917 1.069860 1.073616 1.083412 1.100764 1.118066 1.138312 1.155500 1.165137 1.178895 1.205851 1.246491 1.261504 1.276214 1.320374 1.353231 1.376371 1.379722 1.422621 1.512593 1.594230 1.690946 5.017975 5.038187 5.176080 7.366976 22.212612 22.276662 22.314817 22.341169 22.388045 22.417519 22.429184 22.457591 22.465735 22.468129 22.487080 22.511469 22.526408 22.552683 22.556719 22.564990 22.583809 22.606406 22.637202 22.679302 31.339349 41.392306 41.441706 191.631746 121.095877 29.117663 29.117439 22.049932 15.959836 15.956990 15.956090 15.956240 15.957769 15.957652 15.955290 15.955965 15.955291 15.954189 15.956070 15.955158 15.954131 15.954925 15.954243 15.954450 15.955938 15.955505 15.955548 15.955946 18.392532 17.454522 17.460903 17.470090 2.166196 2.448077 2.079394 1.701138 1.527100 1.498105 1.498443 1.489155 1.621292 1.596385 1.678826 1.690024 1.878311 1.601409 1.541057 1.666130 1.541957 1.404385 1.446138 1.343833 1.449185 1.345749 1.459103 1.391076 1.316557 1.298242 1.249108 1.285962 1.303924 1.154632 1.175081 1.194900 1.343292 1.372087 1.360314 1.301878 1.411438 1.307503 1.307419 1.285580 1.390006 1.280055 1.273605 1.315035 1.350132 1.340142 1.343560 1.364983 1.414938 1.274963 1.347201 1.154862 1.896038 1.504716 1.440139 1.830959 2.099501 1.178100 2.192792 2.240204 1.251907 1.249762 1.523335 1.346847 1.425548 1.734019 1.431301 1.400438 2.015544 2.025555 1.575510 1.614328 1.479224 1.623035 1.601985 1.748904 1.597103 1.939840 1.494180 1.523340 1.563232 1.354981 1.378831 1.502580 1.530756 1.383046 1.543979 1.259102 1.323424 1.476434 1.416382 1.654983 1.431647 1.376713 1.306572 1.386383 1.441419 1.312864 1.312867 1.395731 1.334282 1.358868 1.499913 1.450158 1.560545 1.478043 1.561209 1.339382 1.475931 1.714791 1.416956 1.366563 1.241079 1.222158 1.432439 1.510803 1.297252 1.433127 1.429829 1.587035 1.440991 1.375176 1.610016 1.694352 1.595492 1.636861 1.571419 1.396086 1.635052 1.701566 1.795636 1.583997 1.969358 1.905984 1.620984 1.923959 1.739980 1.659302 1.862662 1.656658 1.747965 1.678504 1.616787 1.611388 1.718419 1.893605 1.600429 1.871890 1.896043 2.033828 1.801414 1.860961 1.878581 2.220356 2.069965 2.123848 1.748962 2.037959 1.923740 2.127823 2.041526 1.816523 2.109612 1.911581 2.146211 2.051933 2.444270 1.967275 2.044909 1.916152 2.432487 2.303961 2.093212 2.357268 2.336338 2.872312 2.516663 2.330471 2.147428 2.391548 2.014129 2.335400 2.319293 2.605076 2.313841 2.488527 2.557931 2.500313 2.764319 2.777923 2.757034 2.901935 2.839227 2.842485 2.851481 2.753274 2.873529 2.814230 2.908836 2.881928 2.922127 2.945534 2.969746 2.807614 3.034447 3.041471 2.960817 2.956319 2.986407 2.800633 2.878802 2.964825 3.043725 2.760408 2.799933 2.730480 2.785768 2.880757 2.784155 2.803638 2.731566 2.638196 2.672250 2.672986 2.652120 2.849175 2.743236 2.744437 2.771310 2.935662 2.803768 2.751308 2.936173 2.966726 2.933462 2.876771 2.901334 3.178107 3.158156 3.235367 2.988330 3.978791 5.164469 5.043101 13.836685 13.883482 13.872764 29.809146 57.407922 57.397132 57.402031 57.399637 57.407666 57.410386 57.400769 57.407347 57.404786 57.395055 57.395490 57.402315 57.392670 57.391406 57.398712 57.395950 57.397510 57.390950 57.386694 57.382721 80.068318 105.847302 105.844363 495.316375 1.373220705848D+03 PT14188.500S Sun Nov 5 02:45:43 2017 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 S O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.342848 -0.187037 -0.501071 -0.088893 -0.373278 -0.297331 -0.324164 -0.448519 -0.509908 -0.389342 -0.361284 0.264626 -0.033786 0.264737 -0.255816 -0.361464 -0.407104 -0.322903 -0.560891 -0.141317 -0.512258 -0.241373 -0.230459 -0.232560 0.269155 0.299368 0.283883 0.299733 0.274776 0.274602 0.266978 0.266713 0.270217 0.226353 0.266632 0.212424 0.215922 0.268373 0.257569 0.377097 0.263227 0.259200 0.261872 0.255359 0.238094 0.263285 0.289939 0.248191 0.247645 0.251940 1.00000 -10.08986 -10.08637 -10.08444 -10.08054 -10.07698 -10.07226 -10.04733 -10.04368 -10.04027 -10.03409 -10.02495 -10.02491 -10.01512 -10.01140 -10.00968 -10.00729 -10.00693 -10.00679 -10.00504 -7.81813 -5.83995 -5.83497 -5.83008 -1.07799 -1.05520 -1.04410 -0.90849 -0.88507 -0.86278 -0.85932 -0.85140 -0.81491 -0.79143 -0.77873 -0.77721 -0.76696 -0.76019 -0.74125 -0.72170 -0.68273 -0.66677 -0.65035 -0.64254 -0.63401 -0.62190 -0.60963 -0.60396 -0.59072 -0.58035 -0.57623 -0.57260 -0.56532 -0.55809 -0.54857 -0.53786 -0.53144 -0.52035 -0.51109 -0.50886 -0.50347 -0.49754 -0.49059 -0.48962 -0.48603 -0.47765 -0.47483 -0.46875 -0.46310 -0.46030 -0.45623 -0.45263 -0.44568 -0.44224 -0.43189 -0.42563 -0.41708 -0.40792 -0.40185 -0.39793 -0.39158 -0.37442 -0.35769 -0.33885 -0.33286 -0.32769 -0.32362 -0.30897 -0.17738 -0.15928 -0.14654 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0.71738 0.73059 0.73973 0.75845 0.76118 0.77194 0.78430 0.78807 0.80129 0.81198 0.81930 0.82282 0.83008 0.83813 0.84591 0.86186 0.87805 0.88532 0.89793 0.90777 0.92142 0.92408 0.93856 0.94782 0.95863 0.97504 0.98477 0.99522 1.00611 1.01411 1.03022 1.04262 1.05312 1.06092 1.06986 1.07362 1.08341 1.10076 1.11807 1.13831 1.15550 1.16514 1.17889 1.20585 1.24649 1.26150 1.27621 1.32037 1.35323 1.37637 1.37972 1.42262 1.51259 1.59423 1.69095 5.01798 5.03819 5.17608 7.36698 22.21261 22.27666 22.31482 22.34117 22.38804 22.41752 22.42918 22.45759 22.46574 22.46813 22.48708 22.51147 22.52641 22.55268 22.55672 22.56499 22.58381 22.60641 22.63720 22.67930 31.33935 41.39231 41.44171 191.63175 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74109 1.22727 0.97877 1.00624 1.09905 0.86859 1.79219 1.80209 1.80032 0.21126 0.20986 0.20979 0.62658 0.75064 0.73289 0.34635 0.68897 0.60189 1.13244 0.85930 0.95391 0.90118 1.20888 1.15509 1.03534 0.37056 0.32567 0.25739 1.13233 0.85945 0.93617 0.94041 1.13244 1.01145 1.29624 0.42217 0.27904 0.50890 1.15954 0.83073 0.83018 0.80448 0.98455 0.98493 0.99092 0.18587 0.15532 0.18301 1.17439 0.81400 0.73361 0.66528 0.78579 0.88525 0.93750 0.02994 0.14638 0.19084 1.17434 0.81399 0.73776 0.64248 0.94190 0.98890 0.69937 0.06551 0.23266 0.01641 1.17435 0.81404 0.73761 0.63110 0.82939 0.82306 0.97077 0.04778 0.10611 0.19154 1.17434 0.81402 0.73542 0.69491 0.98058 0.78023 0.87229 0.23611 0.09107 0.06226 1.17426 0.81405 0.72221 0.67357 0.86936 0.91435 0.89097 0.11288 0.15565 0.16378 1.17436 0.81414 0.73915 0.64634 0.81458 0.82091 0.96962 0.07394 0.09759 0.21703 1.17436 0.81416 0.74084 0.63447 0.90264 0.97476 0.72759 0.11004 0.21432 0.05310 1.17450 0.81364 0.73263 0.61724 0.83111 0.79527 0.87307 -0.06311 -0.00337 0.03695 1.17441 0.81415 0.75618 0.44019 0.92839 0.79673 0.87357 0.02101 0.24079 -0.00793 1.17437 0.81388 0.74469 0.46700 0.81736 0.87223 0.90517 0.13278 -0.08477 -0.16128 1.17441 0.81391 0.73384 0.64683 0.81811 0.87507 0.88347 -0.06857 0.24430 0.10421 1.17437 0.81401 0.74980 0.55359 0.80048 0.87681 0.94235 0.18949 0.07721 0.18305 1.17438 0.81403 0.75018 0.55561 0.80400 0.90283 0.90997 0.23211 0.21511 0.04179 1.17438 0.81409 0.75131 0.52737 0.92533 0.82025 0.87151 0.13813 0.14684 0.10124 1.17450 0.81417 0.76066 0.63011 0.91028 0.72666 0.95428 0.12436 0.22522 0.23550 1.17441 0.81420 0.75828 0.46944 0.87752 0.83627 0.89881 -0.02385 0.19527 0.13475 1.17446 0.81414 0.76074 0.64457 0.96215 0.80735 0.81972 0.19089 0.21524 0.10083 1.17442 0.81411 0.75597 0.54615 0.78956 0.89939 0.91442 0.21227 0.17052 -0.03838 1.17442 0.81412 0.75571 0.54014 0.78178 0.87675 0.94464 0.17438 0.01918 0.15056 1.17443 0.81414 0.75748 0.55113 0.78172 0.88718 0.92995 0.18971 0.08932 0.05683 0.51304 0.23215 0.50937 0.20141 0.51032 0.22353 0.49795 0.18496 0.50741 0.22062 0.51031 0.21713 0.50192 0.18247 0.51376 0.23926 0.50676 0.23592 0.51447 0.24344 0.50922 0.22399 0.51302 0.27347 0.51282 0.27477 0.50934 0.22270 0.51443 0.24360 0.47533 0.14251 0.51596 0.23941 0.51405 0.23528 0.51228 0.23874 0.50906 0.23802 0.51071 0.25694 0.50873 0.22897 0.50399 0.21305 0.51370 0.23989 0.51402 0.24006 0.51319 0.23559 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 S O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.306149 -0.199768 -0.518593 -0.109509 -0.362993 -0.313331 -0.325747 -0.441227 -0.491073 -0.367669 -0.346273 0.192075 -0.037471 0.318564 -0.225580 -0.361151 -0.400005 -0.270438 -0.555743 -0.135099 -0.490085 -0.238429 -0.231677 -0.231904 0.254812 0.289218 0.266146 0.317084 0.271971 0.272567 0.315611 0.246986 0.257310 0.242084 0.266783 0.213512 0.212410 0.267964 0.241978 0.382162 0.244635 0.250674 0.248980 0.252915 0.232355 0.262302 0.282964 0.246414 0.245919 0.251220 1.00000 -2.14435914e+00 -3.42088460e-02 1.26898942e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4504 -0.0870 3.2254 6.3339 -100.6202 -130.2229 -124.9601 3.5449 -11.0895 3.6235 17.9809 -11.6218 -6.3590 3.5449 -11.0895 3.6235 -81.6062 -47.2801 -9.3715 16.9379 19.8114 83.6441 -2.3124 6.2202 0.7144 44.6646 -6643.5469 -1782.0862 -2406.8880 -286.5287 -141.6783 -462.1316 -571.9301 -127.6679 -514.5071 -1325.2801 -1616.3547 -689.3999 -91.0785 34.7913 -201.4886 0 -1379.3027691 5.387E-9 2.766E-5 13.3683239,-8.6405309,-4.7277929,2.6355584,-8.2447814,2.6939593 C01 [X(C20H26N1O2S1)] -2.1236119 -0.1763292 1.2370331 @ -0.000059248 0.000030265 0.000003546 -0.000045896 -0.000053472 0.000034969 -0.000021694 0.000021422 -0.000016227 -0.000053991 0.000096709 0.000074425 0.000089213 0.000019068 -0.000017023 0.000020194 -0.000008016 -0.000042071 0.000001119 -0.000006170 0.000007920 0.000029466 -0.000064865 -0.000074661 -0.000080251 0.000006439 0.000049695 0.000070677 0.000047898 0.000016548 -0.000013195 -0.000009723 -0.000065824 0.000084709 -0.000015085 -0.000014095 -0.000018801 0.000020515 0.000027536 -0.000035399 0.000058893 0.000010435 0.000021531 -0.000050244 -0.000042535 0.000016018 -0.000029182 0.000000727 0.000012090 -0.000020924 -0.000028944 -0.000022892 -0.000004195 0.000011712 0.000020878 -0.000002920 0.000009733 -0.000013082 0.000044870 -0.000032158 0.000031633 -0.000044684 0.000001135 -0.000004495 -0.000016443 0.000007543 -0.000010955 0.000003350 0.000004249 0.000006389 0.000003049 -0.000001424 -0.000005511 -0.000004771 -0.000002756 0.000000328 0.000009473 0.000019906 -0.000012209 0.000011081 0.000006515 -0.000050569 -0.000025089 0.000031451 -0.000006274 0.000007228 0.000003831 0.000005427 0.000015734 0.000008999 0.000003121 -0.000002097 -0.000004601 0.000015427 -0.000000130 0.000027219 0.000020667 -0.000012856 0.000002123 -0.000001012 -0.000034287 -0.000016242 -0.000005486 0.000002225 -0.000019436 -0.000018025 -0.000013468 -0.000021182 -0.000000733 0.000004168 0.000031375 0.000004559 0.000024922 0.000003481 0.000004109 -0.000005653 0.000003321 0.000013535 0.000010921 -0.000000776 0.000003107 -0.000000475 0.000005252 0.000001748 -0.000004395 0.000002852 0.000007614 0.000000742 0.000006390 -0.000001762 0.000016552 0.000004927 -0.000002539 0.000004356 0.000003269 0.000003331 0.000000367 -0.000005886 0.000011212 -0.000012722 -0.000003252 -0.000001955 -0.000002825 0.000000610 -0.000000025 -0.000010128 -0.000006115 -0.000012103 -0.000005430 -0.000006489 318.2844999999998 AuxInfo=1/0/N:19,13,24,22,23,20,16,17,18,9,8,5,6,7,10,11,21,14,15,12,4,3,2,1/E:(4,5)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,21.4/rA:50SOON4CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s2s6;s2s7;s3s9;s8;s12;s1s12;s14;s14;s15;s13;s18;s1s20;s16;s17;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s3;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000200537 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2844999999998 1 1 AuxInfo=1/0/N:19,13,24,22,23,20,16,17,18,9,8,5,6,7,10,11,21,14,15,12,4,3,2,1/E:(4,5)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,21.4/rA:50SOON4CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s2s6;s2s7;s3s9;s8;s12;s1s12;s14;s14;s15;s13;s18;s1s20;s16;s17;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s3;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11182.inp" -scrdir="/scratch/" chk=000200537-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 000200537 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 32 16 16 14 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000631 0.000113 0.069232 0.024378 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.782342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2301.1193758997 300 692 300 92 92 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 0 318.2844999999998 AuxInfo=1/0/N:19,13,24,22,23,20,16,17,18,9,8,5,6,7,10,11,21,14,15,12,4,3,2,1/E:(4,5)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,21.4/rA:50SOON4CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s2s6;s2s7;s3s9;s8;s12;s1s12;s14;s14;s15;s13;s18;s1s20;s16;s17;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s3;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.761148 0.000000 3.767101 5.425416 0.000000 6.397541 2.980751 3.275276 0.000000 5.434686 4.309404 3.172973 1.558472 0.000000 6.293228 2.479524 3.014247 1.551120 2.552912 0.000000 7.779835 2.477194 4.813884 1.547765 2.485021 2.502715 0.000000 6.639162 3.755119 3.261212 1.556743 2.568473 2.544062 2.564944 0.000000 4.126099 5.562144 2.425431 2.685427 1.541750 3.409665 3.921328 3.042726 0.000000 7.679669 1.467880 4.203254 2.563298 3.917373 1.533343 2.889537 3.142223 4.858820 0.000000 8.892069 1.464729 5.584961 2.564443 3.878380 2.892498 1.535900 3.160760 5.218441 2.398565 0.000000 2.908928 5.989423 1.505644 3.491301 2.685516 3.549061 4.908990 3.837786 1.559989 4.998226 6.002952 0.000000 7.257277 4.795519 4.338626 2.566804 3.074489 3.912268 3.051354 1.509693 3.441710 4.493650 3.803246 4.610280 0.000000 3.077254 5.971442 2.505946 3.959675 3.105196 3.630418 5.168904 4.774719 2.567588 5.076878 6.227252 1.543276 5.691653 0.000000 1.814453 7.470395 2.449455 4.868212 3.959836 5.029763 6.284127 4.938654 2.515442 6.432465 7.417107 1.520963 5.463287 2.543577 0.000000 3.389457 6.713007 3.827461 4.689842 3.504877 4.586550 5.642392 5.677101 3.087589 6.054249 6.858540 2.563289 6.375205 1.420883 3.191645 0.000000 3.797331 5.726434 2.828040 4.373805 3.956313 3.523279 5.534563 5.236408 3.716784 4.723353 6.308306 2.581556 6.406186 1.415250 3.573167 2.442038 0.000000 2.645262 8.209383 3.196840 5.451213 4.613283 5.859640 6.847913 5.160861 3.081649 7.182165 7.978550 2.622096 5.387053 3.887474 1.393459 4.457147 4.914020 0.000000 8.550588 5.244178 5.550831 3.645685 4.348378 4.903843 3.731820 2.522115 4.793693 5.142205 4.093357 5.942844 1.356344 7.029082 6.745152 7.718490 7.678782 6.544905 0.000000 2.642589 9.603786 4.417001 6.880870 5.996745 7.215564 8.277865 6.577739 4.456386 8.531317 9.412800 3.849752 6.758655 4.875582 2.377487 5.290086 5.822652 1.439525 7.860490 0.000000 1.788771 9.988739 4.731041 7.410445 6.456358 7.527183 8.821297 7.336393 4.967066 8.880963 9.959613 4.042549 7.704203 4.665302 2.553692 4.955134 5.475396 2.358446 8.892178 1.385951 0.000000 4.299592 7.169355 4.960116 5.617420 4.559174 5.289465 6.375133 6.781496 4.421890 6.624037 7.486658 3.867734 7.561647 2.460152 4.486094 1.411431 2.822617 5.788738 8.879974 6.497143 5.960666 0.000000 4.624187 6.261854 4.238567 5.362218 4.919758 4.405187 6.286566 6.422271 4.885246 5.440415 6.992965 3.881092 7.593001 2.457219 4.764359 2.820416 1.414127 6.147100 8.851022 6.935972 6.396478 2.442649 0.000000 4.847507 6.963404 5.130211 5.914365 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2.800518 1.100456 4.082788 2.713118 2.812432 4.698774 2.154572 5.535059 5.829504 6.527231 5.767866 6.062348 2.635949 7.449585 8.194104 7.541582 6.900270 7.709756 3.859204 4.262414 3.730910 2.918890 3.072392 3.808347 1.786503 0.000000 4.062190 6.376059 3.375482 3.533472 2.098960 4.333458 4.526988 3.994759 1.106236 5.808267 5.950934 2.158965 4.116229 2.856345 2.669246 2.858894 4.197033 3.166474 5.421401 4.374888 4.824532 4.186993 5.196201 5.196829 2.310014 2.492084 4.336489 4.165992 4.530327 4.528059 3.728699 5.066759 0.000000 4.509541 5.896108 2.602785 2.948927 2.197002 3.867628 4.192927 2.720531 1.102491 5.158064 5.398815 2.175172 2.828940 3.504505 2.723793 4.121847 4.572543 2.781198 4.125577 4.197015 4.990401 5.487624 5.836880 6.223241 2.531228 3.109529 4.316461 3.549344 4.151773 4.610677 2.257502 3.782928 1.759441 0.000000 7.856446 2.061237 4.550384 3.499541 4.681965 2.153481 3.861933 4.136327 5.524825 1.101695 3.326490 5.395401 5.545145 5.245585 6.811890 6.254012 4.596418 7.679486 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10.902436 8.069389 7.706699 8.145491 4.554742 4.739653 4.061746 4.911254 2.547605 2.467804 5.148551 3.835509 6.681891 6.279868 4.110949 3.685261 1.791105 0.000000 6.771722 5.553592 4.368225 2.953209 2.871346 4.385212 3.514361 2.242279 2.965310 5.236442 4.566216 4.309580 1.098387 5.447546 4.981771 5.959511 6.372255 4.804075 2.118392 6.134993 7.114749 7.207833 7.557439 7.926809 2.488179 3.953296 5.006754 4.511259 2.955178 4.250743 2.616889 3.128013 3.405876 2.266531 6.251070 5.109843 4.363594 5.272690 0.000000 3.435670 6.244557 0.991245 4.244305 4.136575 3.877380 5.784455 4.080816 3.219132 4.934148 6.482970 2.044195 5.109992 2.958843 2.409229 4.287699 3.115088 3.049868 6.262249 4.043921 4.266300 5.370121 4.489891 5.457908 5.091406 4.484598 4.347612 2.830170 6.287594 6.129168 3.063287 4.598245 4.053060 3.279622 5.154205 4.918168 6.530045 7.541297 5.122804 0.000000 3.429108 7.225669 4.219738 4.906200 3.500068 5.131381 5.802373 5.784556 2.907118 6.645714 7.157902 2.766605 6.230243 2.189861 3.098634 1.096742 3.441040 4.145725 7.561702 4.932635 4.718144 2.167517 3.916439 3.436190 3.937882 3.076731 4.682395 4.915658 6.081231 5.414780 5.448343 6.742718 2.301967 3.856565 6.989159 7.271822 7.753555 7.811526 5.642826 4.698550 0.000000 4.131337 5.480090 2.423740 4.327311 4.248986 3.281328 5.586337 4.963450 3.992915 4.284960 6.162080 2.785418 6.262761 2.175289 3.767229 3.435488 1.094692 4.979691 7.465016 5.909537 5.660142 3.917229 2.176727 3.441063 5.345895 3.959416 3.149236 2.480286 6.411086 5.535456 4.342539 5.342704 4.690205 4.658317 4.072540 4.764088 6.574807 7.087003 6.374562 2.563703 4.349348 0.000000 3.706580 7.910548 3.293186 5.087715 4.384521 5.710234 6.427184 4.554553 2.943423 6.948006 7.526612 2.951570 4.571801 4.406921 2.195038 5.032867 5.446071 1.093485 5.638275 2.226149 3.381831 6.423552 6.753019 7.176030 4.733391 5.126623 6.188837 5.055535 6.372952 6.861007 3.737109 5.455197 3.144602 2.271715 7.570569 6.849985 7.449451 8.464870 3.971598 3.308095 4.671687 5.428537 0.000000 9.108921 6.230349 6.385249 4.562939 5.038959 5.912232 4.544879 3.521500 5.387224 6.210103 4.987725 6.638695 2.140674 7.777005 7.297116 8.356723 8.543507 6.945360 1.094922 8.184757 9.299857 9.550296 9.719631 10.179470 4.542740 6.053356 6.682544 6.195721 3.745753 5.490550 4.178017 3.727659 5.852721 4.642787 7.294084 5.787942 4.355290 5.450113 2.457024 7.067758 8.073823 8.391626 5.969904 0.000000 9.192728 4.917023 5.914052 3.939163 4.951121 4.964389 3.904403 2.789411 5.511785 4.871357 3.837728 6.516938 2.152502 7.537261 7.411939 8.334081 8.012970 7.280453 1.097553 8.605132 9.602177 9.435464 9.158841 9.814397 4.769546 5.873626 5.867245 5.298999 3.462667 4.990129 3.574124 2.441208 6.252625 4.907663 5.914951 4.269422 2.946151 4.417841 3.112442 6.596188 8.295390 7.685793 6.404639 1.863442 0.000000 3.696504 10.392857 5.279492 7.624135 6.783704 8.064252 8.991054 7.157313 5.252069 9.331842 10.113278 4.818654 7.171900 5.931136 3.404516 6.327459 6.887194 2.238291 8.158172 1.092023 2.183473 7.548957 8.022427 8.322392 7.138697 7.338541 8.427347 7.275587 8.955587 9.325746 6.264998 8.008587 5.146268 4.820804 9.811497 9.246117 10.058014 11.058605 6.514552 4.888701 5.894008 6.925823 2.632038 8.369228 8.924178 0.000000 2.503316 11.017509 5.742003 8.479990 7.506490 8.546039 9.887333 8.419566 6.030531 9.890770 11.026028 5.073075 8.783845 5.548473 3.613299 5.733908 6.266293 3.415151 9.959086 2.237662 1.088726 6.592627 7.056469 7.211953 8.065822 7.697134 8.637241 7.687697 10.081242 9.979557 7.485164 9.264188 5.831084 6.072445 10.123935 10.020298 11.183667 11.966876 8.179601 5.208417 5.501831 6.466560 4.394975 10.343206 10.670766 2.669412 0.000000 4.923286 7.940893 5.942212 6.382165 5.206349 6.195103 6.994803 7.584694 5.104719 7.526148 8.172596 4.736381 8.232229 3.449239 5.214091 2.173852 3.917575 6.428276 9.535094 7.040768 6.466003 1.095043 3.436626 2.179826 5.675193 4.339813 5.373546 6.130480 7.476973 6.287628 7.354627 8.389846 4.665426 6.160480 7.584394 8.383292 8.988052 8.660532 7.788679 6.364046 2.487617 5.012133 7.068030 10.129983 10.150145 8.050086 7.013289 0.000000 5.421695 6.431900 4.848019 5.978432 5.760217 4.808969 6.850088 7.006022 5.807351 5.589067 7.352988 4.755690 8.282898 3.445515 5.636141 3.915495 2.175799 6.995094 9.486547 7.749844 7.168866 3.436906 1.095185 2.177991 6.752683 5.028407 4.140940 4.451259 7.779389 6.425177 6.600599 7.342238 6.213395 6.706903 5.062157 6.366004 8.029407 8.050829 8.356871 5.006430 5.011323 2.501353 7.594582 10.411969 9.688431 8.827234 7.775178 4.344497 0.000000 5.759485 7.603319 6.192313 6.838455 6.143385 6.077824 7.466547 8.099176 6.235148 7.096354 8.271375 5.483620 9.108192 3.940674 6.199653 3.442099 3.444532 7.576986 10.376225 8.225004 7.519176 2.181197 2.180498 1.094830 6.887581 5.183527 5.158108 5.964603 8.239882 6.757729 7.828562 8.653591 6.211723 7.296072 6.786906 8.020249 9.122211 8.780907 8.941261 6.494998 4.338154 4.346128 8.254494 11.162242 10.765887 9.308203 8.026672 2.513530 2.512866 0.000000 C20H26NO2S(1+) 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 0 318.2844999999998 AuxInfo=1/0/N:19,13,24,22,23,20,16,17,18,9,8,5,6,7,10,11,21,14,15,12,4,3,2,1/E:(4,5)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,21.4/rA:50SOON4CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s2s6;s2s7;s3s9;s8;s12;s1s12;s14;s14;s15;s13;s18;s1s20;s16;s17;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s3;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3238200 0.1545784 0.1180966 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= 20100 NPrTT= 100262 LenC2= 17666 LenP2D= 54725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.15D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 282 283 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1378.86355367412 -1378.91170212492 -0.048148450803 -1379.24197061279 -0.330268487864 -1379.26801349727 -0.026042884487 -1379.29691113590 -0.028897638628 -1379.30232376267 -0.005412626773 -1379.30263654389 -0.000312781213 -1379.30267559690 -0.000039053010 -1379.30276051496 -0.000084918060 -1379.30276499001 -0.000004475057 -1379.30276313852 0.000001851497 -1379.30276709963 -0.000003961109 -1379.30276721590 -0.000000116278 -1379.30276722045 -0.000000004548 -1379.30276722116 -0.000000000708 -1379.30276722124 -0.000000000081 -1379.30276722123 0.000000000013 -1379.30276722 17 1.373220830396e+03 -7.808152573038e+03 2.754509599522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 402653184 MDV= 402467375 LenX= 402467375 LenY= 402376934 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= 402652380 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= 790000000 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= 1.91D-14 1.00D-09 XBig12= 4.36D+02 9.95D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.05D+02 2.51D+00. 150 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 6.49D-01 6.98D-02. 150 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 2.83D-04 1.80D-03. 87 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 3.55D-08 1.35D-05. 5 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 2.56D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.41D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 694 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.958 -7.636 266.581 -4.678 -5.537 175.330 416.497 -31.881 496.651 -20.712 -15.828 343.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11479.200S Sun Nov 5 03:33:49 2017 -88.21690 -18.89304 -18.88954 -14.25638 -10.10369 -10.08985 -10.08636 -10.08444 -10.08054 -10.07699 -10.07226 -10.04732 -10.04367 -10.04028 -10.03408 -10.02495 -10.02490 -10.01512 -10.01140 -10.00968 -10.00728 -10.00693 -10.00679 -10.00504 -7.81813 -5.83995 -5.83497 -5.83008 -1.07799 -1.05520 -1.04409 -0.90849 -0.88507 -0.86277 -0.85931 -0.85140 -0.81491 -0.79143 -0.77873 -0.77721 -0.76696 -0.76018 -0.74126 -0.72170 -0.68273 -0.66677 -0.65035 -0.64254 -0.63401 -0.62189 -0.60963 -0.60396 -0.59072 -0.58034 -0.57622 -0.57260 -0.56532 -0.55808 -0.54857 -0.53786 -0.53145 -0.52035 -0.51108 -0.50886 -0.50347 -0.49754 -0.49059 -0.48962 -0.48603 -0.47765 -0.47483 -0.46875 -0.46310 -0.46029 -0.45623 -0.45262 -0.44568 -0.44223 -0.43189 -0.42563 -0.41708 -0.40792 -0.40185 -0.39793 -0.39159 -0.37442 -0.35770 -0.33885 -0.33286 -0.32770 -0.32362 -0.30897 -0.17738 -0.15928 -0.14654 -0.14175 -0.10705 -0.09645 -0.08635 -0.07567 -0.06948 -0.06614 -0.05980 -0.05785 -0.04639 -0.04490 -0.04029 -0.03141 -0.03043 -0.01880 -0.01180 -0.01003 -0.00332 -0.00139 0.00544 0.00869 0.01396 0.02064 0.02383 0.03048 0.03362 0.03830 0.04302 0.04464 0.04868 0.05114 0.05381 0.05801 0.06327 0.07066 0.07263 0.07578 0.08352 0.08834 0.09272 0.10123 0.10821 0.11585 0.12042 0.12180 0.12819 0.13804 0.14096 0.15393 0.15755 0.16184 0.17015 0.17295 0.17577 0.17781 0.18055 0.18674 0.18796 0.19279 0.19901 0.20005 0.20482 0.21389 0.21654 0.22104 0.22391 0.22906 0.23753 0.24184 0.24445 0.24849 0.25514 0.26609 0.26849 0.27166 0.27904 0.28339 0.28721 0.29251 0.29454 0.30215 0.30840 0.31336 0.31693 0.31883 0.32693 0.32712 0.34006 0.34415 0.35302 0.35418 0.36808 0.37899 0.38300 0.38947 0.39495 0.40204 0.41336 0.42957 0.43298 0.44572 0.45171 0.45891 0.48987 0.49281 0.50228 0.51226 0.51858 0.52339 0.53808 0.54115 0.54855 0.55832 0.56879 0.57324 0.58716 0.60980 0.62728 0.63607 0.67263 0.68990 0.70874 0.71740 0.73061 0.73972 0.75846 0.76118 0.77193 0.78428 0.78808 0.80130 0.81198 0.81931 0.82284 0.83010 0.83813 0.84592 0.86187 0.87807 0.88532 0.89793 0.90779 0.92143 0.92408 0.93855 0.94784 0.95862 0.97505 0.98477 0.99522 1.00610 1.01412 1.03020 1.04262 1.05312 1.06091 1.06986 1.07361 1.08341 1.10076 1.11806 1.13832 1.15549 1.16514 1.17891 1.20586 1.24648 1.26150 1.27624 1.32037 1.35322 1.37635 1.37972 1.42261 1.51260 1.59423 1.69094 5.01799 5.03819 5.17608 7.36697 22.21261 22.27667 22.31482 22.34117 22.38804 22.41752 22.42919 22.45759 22.46574 22.46813 22.48708 22.51147 22.52641 22.55269 22.55672 22.56500 22.58381 22.60640 22.63720 22.67930 31.33935 41.39230 41.44170 191.63175 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 S O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.306213 -0.199734 -0.518581 -0.109417 -0.363262 -0.313204 -0.325598 -0.441300 -0.490349 -0.367883 -0.346355 0.191612 -0.037318 0.318731 -0.225751 -0.361139 -0.400115 -0.270197 -0.555876 -0.135122 -0.490129 -0.238400 -0.231666 -0.231921 0.254842 0.289197 0.266091 0.317062 0.271948 0.272514 0.315582 0.247006 0.257181 0.241967 0.266809 0.213576 0.212460 0.267964 0.241963 0.382170 0.244674 0.250694 0.248926 0.252923 0.232387 0.262323 0.282948 0.246415 0.245910 0.251227 1.00000 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 S O O N C C C C C C C C C C C C C C C C C C C C 0.306213 -0.199734 -0.136411 -0.109417 0.180778 0.269949 0.218863 0.121288 0.008800 0.112502 0.134070 0.191612 0.204645 0.318731 -0.225751 -0.116465 -0.149421 -0.021271 -0.070565 0.127201 -0.207182 0.008015 0.014244 0.019306 1.00000 2.08920072e+00 -1.17963325e+00 5.60227259e-01 2.57957596e+02 -7.63649500e+00 2.66581200e+02 -4.67797654e+00 -5.53689633e+00 1.75330420e+02 -16.6217 -0.0023 -0.0022 -0.0019 1.7411 8.5432 11.6112 30.2419 34.3764 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 -15.4402 29.8436 34.2866 57.0362 66.1457 76.7394 83.6229 95.9552 114.7307 132.6316 175.1934 180.5360 205.4771 218.9270 224.3449 254.1794 284.7116 289.5627 304.9323 311.7387 328.0637 339.3461 363.5629 391.8209 406.4926 418.1358 428.8852 432.7670 453.5523 485.5367 486.1183 517.3102 521.1326 549.4735 581.0506 599.1231 607.2598 614.5962 615.9755 669.1373 692.9418 710.7675 718.7458 721.2262 759.7127 786.0494 793.3561 803.2619 827.5283 833.4124 841.5519 849.4104 852.5295 865.5340 905.2780 919.3810 925.2875 940.3189 941.1878 968.7899 984.4968 989.4127 991.6849 994.7953 1005.7107 1010.0819 1011.7179 1019.9324 1028.3827 1035.4745 1047.3169 1056.2517 1081.1130 1082.0261 1087.8421 1090.3504 1098.8546 1131.2112 1143.9499 1170.2659 1179.2730 1189.3690 1194.0696 1197.0147 1229.7601 1247.3360 1262.0465 1266.9882 1278.4320 1281.8106 1300.1084 1311.4434 1315.2629 1329.7075 1339.8637 1342.8210 1347.6193 1354.5479 1371.1433 1378.2570 1384.4480 1395.7241 1404.8503 1434.7106 1435.5552 1439.3931 1445.0948 1461.6753 1464.9057 1469.5375 1472.4187 1477.8697 1481.0193 1502.2501 1531.2927 1589.6770 1608.4136 1656.4782 2971.6949 2976.5151 3016.3033 3018.8603 3022.8515 3024.2968 3031.8629 3079.7817 3090.8182 3092.7147 3094.7118 3095.4208 3102.5292 3102.9650 3107.0639 3118.8739 3126.2403 3138.6600 3150.6192 3159.5088 3163.5965 3175.0131 3191.0796 3209.0054 3239.8440 3556.8172 6.7610 4.9524 4.2001 4.7413 4.5551 4.0920 3.6385 2.9803 5.0937 4.7469 3.7480 2.6248 3.7521 4.7790 7.0685 3.5412 1.9760 4.8935 1.3342 3.1050 4.1915 3.0180 1.9820 2.1122 2.8363 2.3848 3.6166 2.9197 2.4823 2.6682 2.9269 3.7364 3.0095 4.3250 2.3805 3.4378 2.0004 4.0029 5.8347 5.2698 6.7966 2.1156 1.1886 2.0531 1.9637 2.4253 2.8518 3.8242 3.3693 2.7924 1.5307 2.4509 2.5321 1.2553 3.0833 1.4010 2.3376 1.5214 1.4666 2.3778 2.1932 2.8463 1.8896 1.2599 1.3633 1.3499 2.1916 2.6116 2.2674 2.2010 1.9176 2.0284 2.6918 1.9363 1.7340 1.9360 2.3509 2.1615 2.6623 2.2948 1.0875 1.7502 1.2275 1.0853 1.3760 1.2878 1.3115 1.4334 1.1984 1.2051 1.1617 1.2257 1.3582 1.3825 2.0413 1.2181 1.2443 1.2290 1.4222 7.3752 1.2473 1.2957 1.2861 2.1227 1.1707 1.0900 1.1018 7.4931 1.0760 1.0828 1.0850 1.1176 2.1052 1.0837 5.2394 6.0355 6.0535 4.4470 1.0694 1.0682 1.0620 1.0633 1.0618 1.0619 1.0591 1.1011 1.0990 1.0948 1.0956 1.0656 1.1061 1.0976 1.1072 1.0956 1.0880 1.0864 1.0913 1.0954 1.0922 1.1014 1.0956 1.1144 1.1007 1.0664 0.0009 0.0026 0.0029 0.0091 0.0117 0.0142 0.0150 0.0162 0.0395 0.0492 0.0678 0.0504 0.0933 0.1350 0.2096 0.1348 0.0944 0.2417 0.0731 0.1778 0.2658 0.2048 0.1544 0.1911 0.2761 0.2457 0.3919 0.3222 0.3009 0.3706 0.4075 0.5891 0.4816 0.7694 0.4735 0.7271 0.4346 0.8908 1.3044 1.3902 1.9228 0.6297 0.3618 0.6292 0.6678 0.8829 1.0575 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