Gaussian 09 GINC-KIMIK2075 CBGUSER 000272851 EM64L-G09RevD.01 14-Mar-2018 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 376.3006999999997 0 1 AuxInfo=1/0/N:13,28,23,26,27,20,21,24,25,17,18,11,14,22,12,19,15,10,16,9,8,6,7,4,2,5,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:46SO1OO1O1NNCCC3CC3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s8;s9;s1s11;s4s7;s3s5s7;s12;s12;s3s15;s17;s18;s19;s20s21;s22;s22;s24;s25;s26s27;s11;s11;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1543.inp" -scrdir="/scratch/" chk=000272851.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 000272851 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 13 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 8 14 10 16 19 15 16 8 10 11 9 15 16 9 12 10 13 14 29 30 17 18 31 32 33 34 35 19 20 36 21 37 22 38 23 39 23 40 24 25 41 26 42 27 43 28 44 28 45 46 1.8378 1.8328 1.1864 1.3915 1.4704 1.2004 1.1973 1.4978 1.4543 1.4793 1.4685 1.436 1.4357 1.5863 1.4852 1.5887 1.5079 1.5322 1.1149 1.114 1.4062 1.4021 1.1009 1.1001 1.1045 1.11 1.1029 1.5403 1.3959 1.0918 1.3983 1.0903 1.5025 1.1168 1.3996 1.0894 1.3975 1.089 1.4034 1.4 1.0887 1.3961 1.0916 1.3982 1.0927 1.3999 1.0892 1.3979 1.0895 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 8 8 10 9 9 15 1 1 1 6 6 9 7 7 7 8 8 10 2 2 6 6 6 6 14 14 29 8 8 17 9 9 9 31 31 32 1 1 1 11 11 34 4 4 7 3 3 5 12 12 20 12 12 21 3 3 3 15 15 22 17 17 23 18 18 23 19 19 24 20 20 21 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 19 10 11 11 15 16 16 6 9 12 9 12 12 8 10 13 10 13 13 6 9 9 14 29 30 29 30 30 17 18 18 31 32 33 32 33 33 11 34 35 34 35 35 7 19 19 5 7 7 20 36 36 21 37 37 15 22 38 22 38 38 23 39 39 23 40 40 24 25 25 21 41 41 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 95.877 111.0504 93.8471 114.741 122.6895 124.4514 122.6459 110.9378 105.3622 112.4607 109.2898 89.1996 119.5947 119.1518 112.6468 114.3985 113.0565 85.5654 116.7515 111.7037 131.8184 136.9595 90.675 109.3136 107.847 109.5027 111.1492 111.7261 107.203 118.8654 121.2821 119.85 111.4768 111.5912 112.6533 107.4599 106.4106 106.92 106.6978 108.5423 108.8625 111.9106 112.5989 108.1205 125.9096 128.7654 105.1682 121.49 107.8983 130.6053 119.8769 120.4568 119.6659 119.9025 120.1585 119.9376 104.5484 109.7308 104.5049 113.4758 111.7333 112.1554 120.2295 119.765 120.0055 120.2356 119.7392 120.0253 118.9748 120.5904 120.4195 119.904 119.9942 120.1017 119.574 120.2235 120.1993 119.6175 119.8853 120.4972 120.1824 119.8385 119.9791 120.1671 119.7353 120.0976 120.0393 119.9454 120.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 8 19 19 16 16 16 10 10 10 11 11 11 8 8 11 11 8 8 8 10 10 10 15 15 15 16 16 16 9 9 16 16 9 9 15 15 1 1 1 6 6 6 12 12 12 1 1 6 6 9 9 7 7 8 8 13 13 7 7 7 8 8 8 10 10 10 6 6 6 29 29 29 30 30 30 8 8 18 18 8 8 17 17 4 4 4 7 7 7 12 12 36 36 12 12 37 37 3 3 15 15 38 38 17 17 39 39 18 18 40 40 19 19 25 25 19 19 24 24 22 22 42 42 22 22 43 43 24 24 44 44 25 25 45 45 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 8 8 8 14 14 14 16 16 19 19 19 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 6 9 12 11 34 35 5 7 15 22 38 1 9 12 1 9 12 2 9 2 9 14 29 30 14 29 30 8 10 13 8 10 13 4 19 4 19 3 5 3 5 7 10 13 7 10 13 7 10 13 17 18 17 18 17 18 2 6 2 6 2 6 31 32 33 31 32 33 31 32 33 1 34 35 1 34 35 1 34 35 20 36 20 36 21 37 21 37 3 22 38 3 22 38 23 39 23 39 23 40 23 40 24 25 24 25 24 25 21 41 21 41 20 41 20 41 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 46 5.5374 101.1558 -124.1636 10.9894 -109.7767 132.7552 -175.1942 5.6257 -2.558 119.4682 -120.0928 106.4788 -6.6255 -130.1524 -22.3505 -135.4548 101.0183 179.051 6.6153 -58.1592 129.4051 31.8377 -89.1249 154.5378 -80.7128 158.3246 41.9873 -67.9845 27.5963 156.9711 94.6046 -169.8147 -40.4399 -14.9457 169.2866 -179.2954 4.9369 -171.3672 9.5538 -6.6857 174.2352 14.3711 -100.2477 147.6486 120.6861 6.0673 -106.0364 -115.4133 129.9679 17.8642 -71.1964 108.2242 167.3659 -13.2135 60.0046 -120.5748 69.129 -119.1354 -177.9849 -6.2493 -60.9165 110.8191 178.3434 -61.4937 58.7933 45.2498 165.4128 -74.3002 -50.9178 69.2451 -170.4679 -24.9371 93.6507 -144.3081 93.9957 -147.4165 -25.3753 -146.3003 -27.7124 94.3287 178.9927 -1.2525 -0.4364 179.3184 -179.0095 1.4291 0.4055 -179.156 -177.0777 63.3862 -64.6195 -1.4744 -121.0105 110.9839 0.147 -179.8755 -179.6098 0.3678 -0.0853 179.941 179.4771 -0.4966 -172.2183 9.1999 -55.685 125.7332 72.1021 -106.4796 0.1737 -179.9018 -179.8038 0.1207 -0.205 179.8706 179.7687 -0.1557 -178.4628 2.1922 0.1215 -179.2235 178.514 -1.5434 -0.0472 179.8954 -0.069 179.9679 179.2761 -0.687 -0.0798 179.8767 179.9779 -0.0656 -0.0571 -179.9824 179.9059 -0.0194 0.1322 -179.9426 -179.8242 0.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 111326 LenC2= 18983 LenP2D= 58827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 8.66D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00295 0.00460 0.00625 0.00698 0.00898 0.01085 0.01263 0.01527 0.01563 0.01689 0.01758 0.02026 0.02044 0.02063 0.02079 0.02091 0.02093 0.02102 0.02105 0.02107 0.02108 0.02112 0.02115 0.02116 0.02117 0.02123 0.02124 0.02178 0.03198 0.03538 0.04025 0.04370 0.05117 0.05263 0.05513 0.05562 0.05684 0.05777 0.06042 0.06081 0.06140 0.08270 0.08358 0.08556 0.08717 0.08979 0.10243 0.11000 0.11334 0.12368 0.14049 0.15644 0.15888 0.15952 0.15990 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16009 0.16014 0.16112 0.16326 0.18800 0.20130 0.20575 0.21975 0.21998 0.22000 0.22013 0.22156 0.22775 0.23401 0.23506 0.23733 0.23994 0.24745 0.24792 0.25079 0.25243 0.25504 0.26209 0.27502 0.27986 0.29613 0.31516 0.31876 0.32085 0.32248 0.32361 0.32628 0.32940 0.33375 0.33416 0.33591 0.33700 0.33835 0.34350 0.34492 0.34566 0.34634 0.34767 0.34820 0.34871 0.34885 0.34904 0.34919 0.34949 0.35043 0.36218 0.37311 0.38866 0.41471 0.41648 0.41682 0.41796 0.44877 0.45170 0.45416 0.45627 0.45776 0.45861 0.45878 0.46154 0.46176 0.52826 0.90813 1.05675 1.10271 RFO step: Lambda=-2.78544457D-08. 1 2 0.00100387 0.00000057 0.00000034 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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1.95642 1.94338 2.22134 2.21192 1.84982 2.14973 1.89059 2.24270 2.09805 2.09462 2.09048 2.09995 2.08357 2.09954 1.81246 1.95248 1.87071 1.99708 1.89000 1.93328 2.09963 2.08832 2.09523 2.09766 2.09023 2.09529 2.07008 2.11834 2.09474 2.08758 2.09735 2.09824 2.09327 2.09566 2.09416 2.09061 2.08823 2.10425 2.09751 2.08885 2.09682 2.10062 2.08712 2.09544 2.08960 2.09656 2.09703 0.03046 1.69266 -2.18609 0.33594 -1.75251 2.43437 -3.05583 0.06761 0.03453 2.19708 -1.96369 1.98417 -0.06664 -2.16687 -0.44764 -2.49845 1.68450 3.07512 0.06798 -0.90169 2.37435 0.72281 -1.37047 2.81749 -1.43779 2.75211 0.65689 -1.36867 0.27992 2.52004 1.55809 -3.07651 -0.83639 -0.03443 3.12178 -2.98316 0.17305 -3.10851 0.01366 -0.15552 2.96665 0.20537 -1.77212 2.56204 2.03709 0.05960 -1.88944 -2.14417 2.16153 0.21249 -1.15007 2.01103 3.05533 -0.06675 1.25079 -1.87129 1.23123 -2.05248 -3.06180 -0.06232 -1.01527 1.98420 -3.11715 -1.05480 1.06317 0.79652 2.85888 -1.30634 -0.86142 1.20094 -2.96428 -0.61592 1.43596 -2.65860 1.46816 -2.76314 -0.57452 -2.68471 -0.63282 1.55581 -3.13764 -0.00479 -0.01528 3.11758 3.13817 0.01382 0.01600 -3.10835 3.03237 0.89911 -1.26639 -0.12374 -2.25700 1.86068 0.00398 3.14070 -3.12890 0.00783 -0.00541 3.13986 3.11877 -0.01914 2.98465 -0.16422 -1.24354 1.89077 0.89869 -2.25018 0.00671 -3.14063 -3.12999 0.00585 -0.00600 3.14135 3.13190 -0.00394 3.12888 0.00226 -0.00553 -3.13216 -3.13333 0.02325 0.00088 -3.12572 0.00603 -3.13961 3.13268 -0.01297 0.00329 -3.13699 3.12975 -0.01053 -0.00188 3.13635 -3.13940 -0.00117 -0.00280 -3.14102 3.13747 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.005885 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.743713e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 13 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 8 14 10 16 19 15 16 8 10 11 9 15 16 9 12 10 13 14 29 30 17 18 31 32 33 34 35 19 20 36 21 37 22 38 23 39 23 40 24 25 41 26 42 27 43 28 44 28 45 46 1.9431 1.9084 1.2389 1.4077 1.4871 1.2485 1.238 1.4851 1.4201 1.4695 1.4723 1.4117 1.4263 1.6201 1.5115 1.5879 1.5344 1.5574 1.1034 1.1029 1.4189 1.416 1.1023 1.1043 1.0998 1.0998 1.1011 1.5445 1.4104 1.0965 1.4132 1.0955 1.5207 1.1067 1.4155 1.0955 1.4131 1.0958 1.417 1.4142 1.0956 1.4118 1.0958 1.4133 1.0938 1.4146 1.0954 1.4133 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 8 8 10 9 9 15 1 1 1 6 6 9 7 7 7 8 8 10 2 2 6 6 6 6 14 14 29 8 8 17 9 9 9 31 31 32 1 1 1 11 11 34 4 4 7 3 3 5 12 12 20 12 12 21 3 3 3 15 15 22 17 17 23 18 18 23 19 19 24 20 20 21 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 19 10 11 11 15 16 16 6 9 12 9 12 12 8 10 13 10 13 13 6 9 9 14 29 30 29 30 30 17 18 18 31 32 33 32 33 33 11 34 35 34 35 35 7 19 19 5 7 7 20 36 36 21 37 37 15 22 38 22 38 38 23 39 39 23 40 40 24 25 25 21 41 41 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 91.8843 109.8043 95.612 117.3929 128.6963 124.8832 123.0112 111.1315 104.1451 117.0987 110.1243 88.1358 117.6361 117.5249 114.2719 113.5563 112.5492 84.2959 117.3836 111.8488 132.221 135.5095 91.7209 105.8113 110.1265 109.1654 110.9227 111.4128 109.3411 119.8118 120.8094 119.3693 109.2793 109.1141 112.2371 108.2318 108.5587 109.3369 106.6313 108.0364 107.2135 111.2313 112.0974 111.3484 127.2705 126.7373 105.9866 123.1714 108.3205 128.4985 120.2093 120.0128 119.7761 120.3179 119.3755 120.2993 103.8467 111.8671 107.1842 114.4269 108.2886 110.7678 120.2995 119.6528 120.0471 120.1868 119.7619 120.051 118.6097 121.3683 120.0207 119.6102 120.1689 120.2201 119.9345 120.0725 119.9874 119.7829 119.6462 120.5653 120.1793 119.6818 120.1385 120.3565 119.5834 120.06 119.725 120.1235 120.1512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 8 19 19 16 16 16 10 10 10 11 11 11 8 8 11 11 8 8 8 10 10 10 15 15 15 16 16 16 9 9 16 16 9 9 15 15 1 1 1 6 6 6 12 12 12 1 1 6 6 9 9 7 7 8 8 13 13 7 7 7 8 8 8 10 10 10 6 6 6 29 29 29 30 30 30 8 8 18 18 8 8 17 17 4 4 4 7 7 7 12 12 36 36 12 12 37 37 3 3 15 15 38 38 17 17 39 39 18 18 40 40 19 19 25 25 19 19 24 24 22 22 42 42 22 22 43 43 24 24 44 44 25 25 45 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 8 8 8 14 14 14 16 16 19 19 19 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 6 9 12 11 34 35 5 7 15 22 38 1 9 12 1 9 12 2 9 2 9 14 29 30 14 29 30 8 10 13 8 10 13 4 19 4 19 3 5 3 5 7 10 13 7 10 13 7 10 13 17 18 17 18 17 18 2 6 2 6 2 6 31 32 33 31 32 33 31 32 33 1 34 35 1 34 35 1 34 35 20 36 20 36 21 37 21 37 3 22 38 3 22 38 23 39 23 39 23 40 23 40 24 25 24 25 24 25 21 41 21 41 20 41 20 41 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 1.7452 96.982 -125.2544 19.2427 -100.41 139.4785 -175.09 3.8692 1.9842 125.8916 -112.5051 113.6846 -3.8197 -124.1432 -25.6437 -143.1479 96.5285 176.1954 3.8969 -51.6562 136.0453 41.4029 -78.5355 161.4115 -82.3916 157.6699 37.617 -78.423 16.0308 144.3926 89.2713 -176.2748 -47.913 -1.9505 178.8718 -170.904 9.9183 -178.1069 0.7798 -8.9101 169.9767 11.7643 -101.5356 146.7816 116.7159 3.4161 -108.2667 -122.8614 123.8388 12.156 -65.8271 115.3034 175.1182 -3.7514 71.736 -107.1336 70.545 -117.5964 -175.4309 -3.5723 -58.1756 113.683 -178.5626 -60.3977 60.954 45.6841 163.849 -74.7993 -49.3125 68.8524 -169.7959 -35.2788 82.2837 -152.319 84.1365 -158.3009 -32.9036 -153.8048 -36.2422 89.155 -179.7576 -0.2569 -0.8717 178.629 179.789 0.7704 0.9145 -178.1041 173.7217 51.4953 -72.5789 -7.0949 -129.3212 106.6046 0.2268 179.9483 -179.2751 0.4464 -0.3119 179.8994 178.6975 -1.0912 171.0651 -9.3491 -71.1917 108.3941 51.5492 -128.865 0.3818 -179.9464 -179.3386 0.3331 -0.3396 179.9888 179.4485 -0.223 179.2782 0.1397 -0.3133 -179.4518 -179.5313 1.322 0.0487 -179.098 0.3421 -179.8855 179.4813 -0.7463 0.1884 -179.7379 179.3271 -0.5992 -0.106 179.7023 -179.8773 -0.069 -0.1601 -179.9684 179.7658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.3006999999997 AuxInfo=1/0/N:13,28,23,26,27,20,21,24,25,17,18,11,14,22,12,19,15,10,16,9,8,6,7,4,2,5,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:46SO1OO1O1NNCCC3CC3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s8;s9;s1s11;s4s7;s3s5s7;s12;s12;s3s15;s17;s18;s19;s20s21;s22;s22;s24;s25;s26s27;s11;s11;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.386784 0.000000 4.143265 5.464996 0.000000 3.054961 3.106628 3.555960 0.000000 4.323707 5.352445 2.260618 4.653206 0.000000 2.660651 2.413152 5.438797 3.386344 5.064202 0.000000 2.899346 3.324276 2.285958 2.350577 2.394204 3.269797 0.000000 1.837762 3.340677 4.481007 3.459139 3.875736 1.497761 2.542971 0.000000 2.849773 2.585835 3.684010 2.993705 3.030045 2.166384 1.468495 1.586289 0.000000 3.322653 1.186405 4.831995 2.785950 4.563065 1.454272 2.570557 2.156497 1.588672 0.000000 2.705696 3.230762 6.127650 3.507888 6.153811 1.479270 4.182740 2.507200 3.427242 2.574272 0.000000 2.717802 4.547683 5.298839 4.911502 4.170984 2.578022 3.646183 1.485183 2.649027 3.407805 3.501478 0.000000 4.167140 3.255181 4.313350 4.367708 2.911624 3.194678 2.482864 2.635024 1.507882 2.563075 4.632091 3.016940 0.000000 1.832818 4.032413 5.408681 2.940372 5.854903 2.456688 3.907492 2.725138 3.664955 3.270899 1.532245 3.806573 5.087357 0.000000 2.907934 3.550502 2.381655 1.200438 3.534603 3.662763 1.435996 3.256895 2.569910 3.014192 4.109468 4.570808 3.820469 3.487742 0.000000 3.647441 4.672603 1.391542 3.519893 1.197277 4.514504 1.435698 3.468837 2.548009 3.924670 5.452460 4.165643 2.976938 5.022381 2.365755 0.000000 3.290485 5.545072 4.979175 5.540315 3.538397 3.843695 3.850307 2.489859 3.217810 4.405324 4.775537 1.406154 3.278835 4.792912 4.916257 3.858746 0.000000 3.701208 5.078212 6.686457 5.919333 5.508921 2.968701 4.915294 2.516789 3.736275 4.064796 3.676292 1.402104 3.940481 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6.967780 3.934136 5.968881 7.497875 8.569802 7.435500 3.443444 3.443509 9.462882 2.182389 2.180769 10.159439 1.095639 11.197807 10.008656 12.014172 10.921418 11.889732 6.450573 7.891783 5.419184 6.969403 5.570473 8.413646 7.808343 4.346068 4.350577 10.287437 2.514654 2.513296 0.000000 5.474364 5.705499 4.167832 2.892084 6.219336 6.193306 4.527360 6.220920 5.659115 5.612404 6.224725 7.659544 6.885703 5.250774 3.145326 5.008102 8.123590 8.739892 2.721909 9.524976 10.057919 2.182855 10.412996 1.095804 3.445165 2.177240 3.920925 3.442358 7.249083 6.210074 7.716878 6.793767 7.309009 4.249408 5.831201 7.532191 8.662316 2.666574 10.025288 10.910940 11.486606 0.000000 4.484834 7.117288 2.426364 4.662106 3.884568 6.490684 4.048653 5.531467 5.307420 6.320055 6.883231 6.366105 6.233112 5.723539 3.773269 3.320454 6.036945 7.752240 2.768867 7.194669 8.684863 2.174063 8.445593 3.440797 1.093793 3.922767 2.183143 3.445892 7.583105 7.531055 7.183053 6.556950 5.978685 5.411099 6.201561 5.067146 8.221385 3.608616 7.264372 9.738379 9.354798 4.345476 0.000000 6.573596 7.862391 5.915131 4.970197 7.975967 7.886407 6.565407 7.848295 7.666139 7.637837 7.558873 9.196544 9.013730 6.273692 5.260165 6.870210 9.570358 10.273109 4.699432 10.915289 11.538208 3.439996 11.833323 2.173638 3.924463 1.095427 3.440030 2.181125 8.432233 7.584408 9.812010 9.082619 9.340171 5.357938 6.446128 8.940540 10.225586 4.867837 11.343023 12.389890 12.873298 2.501946 5.018172 0.000000 5.769558 8.940752 4.853369 6.170805 6.329797 8.119376 6.246896 7.311248 7.410926 8.171803 8.104892 8.147576 8.527752 6.667999 5.659905 5.760443 7.873886 9.443402 4.731090 8.951182 10.359181 3.436618 10.141422 3.920646 2.174030 3.439783 1.095507 2.179160 8.715036 8.694898 9.399217 8.910576 8.342770 6.313783 6.774368 6.988878 9.851068 5.447656 8.993110 11.366611 11.009347 5.016426 2.510428 4.347604 0.000000 6.702043 9.254005 6.178976 6.296188 8.026656 8.721708 7.243950 8.310215 8.386464 8.722885 8.406423 9.408756 9.697855 6.916789 6.231447 7.166573 9.470257 10.584346 5.446019 10.674190 11.674992 3.925667 11.719052 3.442664 3.444819 2.181121 2.180227 1.095616 9.102522 8.723874 10.527316 9.963931 9.771158 6.296887 6.892758 8.722210 10.754654 5.923031 10.906177 12.597147 12.667143 4.347136 4.351824 2.514504 2.512382 0.000000 0.3109936 0.1191622 0.1141244 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= 307 307 307 307 307 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 111326 LenC2= 18640 LenP2D= 57479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.97D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 306 306 306 306 306 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1617.27700487714 -1616.89690460565 0.380100271484 -1617.64620225995 -0.749297654294 -1617.73886477114 -0.092662511195 -1617.83071245927 -0.091847688129 -1617.83754768753 -0.006835228256 -1617.83838297351 -0.000835285988 -1617.83849625057 -0.000113277059 -1617.83852331012 -0.000027059547 -1617.83847654023 0.000046769886 -1617.83848464459 -0.000008104354 -1617.83847933779 0.000005306800 -1617.83848661109 -0.000007273306 -1617.83848684836 -0.000000237262 -1617.83848685524 -0.000000006883 -1617.83848685569 -0.000000000446 -1617.83848685581 -0.000000000120 -1617.83848685581 -0.000000000005 -1617.83848686 18 1.612348166206e+03 -9.643197616366e+03 3.486848028435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 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. -1.49419156e-01 -7.35776159e-02 1.43400731e+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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018608795 0.033009050 0.028357743 -0.013915536 -0.064622873 -0.045179628 -0.007238257 0.004376939 -0.002815111 -0.012046477 -0.071192507 0.022450288 0.045637865 0.044816600 -0.018670743 -0.009514261 -0.004448631 -0.003818540 -0.004859488 0.007453412 -0.005351145 0.003226302 -0.014166070 -0.008077152 -0.007791025 -0.003255073 -0.006292720 0.016665740 0.067777742 0.050960524 0.022775631 -0.018866959 0.006458619 0.003592721 -0.002625975 -0.003288852 0.012919998 0.011501311 -0.012573180 -0.017617100 -0.014278784 0.006264048 0.017839017 0.065197467 -0.036229396 -0.034341428 -0.047131221 0.015853222 -0.005005515 0.002646108 -0.002833400 0.000411711 -0.007397658 0.001372121 -0.002826770 -0.000203691 -0.011626775 -0.001528653 0.009847910 -0.001681503 0.007603288 -0.004485673 0.004302074 -0.001398048 -0.004270209 -0.002000436 0.008172438 0.006866331 0.002761807 -0.000441684 -0.008321391 -0.002388600 0.004334446 0.008794002 -0.006136597 -0.004281484 -0.006419337 0.006450985 -0.000418422 0.008859603 0.002575689 -0.005630804 0.002747526 0.009521672 -0.005958943 0.000403516 -0.002182902 0.001676021 0.006757006 -0.000806928 -0.000353742 -0.003427256 0.002868084 -0.002867752 -0.002945179 -0.001407907 -0.000812182 -0.003133205 0.000840506 0.005365764 0.001563159 -0.000339429 0.003210056 0.000176400 -0.000578415 -0.002178033 0.001266699 -0.001117573 -0.000793746 -0.003425519 -0.000685523 0.004034380 -0.004206123 0.007142862 -0.000197194 0.004040592 -0.000964122 0.003885382 -0.001615227 0.002056358 0.003691870 0.002840481 0.001149337 -0.000086705 -0.002384376 -0.001042793 0.000028199 -0.000197020 -0.000457634 -0.001839752 -0.003050726 0.002480335 -0.000268384 0.003898647 0.000981148 -0.002250652 0.001230180 0.003699583 0.071192507 0.017022831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1617.86851082880 -1617.86852428685 -0.000013458050 -1617.86852407025 0.000000216595 -1617.86852435549 -0.000000285240 -1617.86852436735 -0.000000011861 -1617.86852437220 -0.000000004848 -1617.86852437246 -0.000000000255 -1617.86852437246 -0.000000000002 -1617.86852437245 0.000000000007 -1617.86852437 9 1.610960352958e+03 -9.494300025173e+03 3.413281860950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 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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-10.022414 -10.003388 -9.996979 -9.993044 -9.962279 -9.940083 -9.936456 -9.928887 -9.918559 -9.917313 -9.916531 -9.916386 -9.916069 -9.914482 -9.914122 -9.913319 -9.912977 -9.911630 -9.902270 -7.691898 -5.715199 -5.710974 -5.700803 -1.055789 -0.998621 -0.979546 -0.975373 -0.920449 -0.895493 -0.793406 -0.787399 -0.761876 -0.733622 -0.724987 -0.703193 -0.685758 -0.682053 -0.674185 -0.665125 -0.625118 -0.610927 -0.598816 -0.579772 -0.562869 -0.556554 -0.549712 -0.537597 -0.525852 -0.505860 -0.490395 -0.480796 -0.475533 -0.463638 -0.447212 -0.441113 -0.430096 -0.428650 -0.417665 -0.415547 -0.413470 -0.408081 -0.399704 -0.397909 -0.393227 -0.389540 -0.386991 -0.382631 -0.379439 -0.375532 -0.368629 -0.364548 -0.356894 -0.351776 -0.344681 -0.340052 -0.335633 -0.332194 -0.322703 -0.320739 -0.313738 -0.311704 -0.307491 -0.301501 -0.281076 -0.275434 -0.268402 -0.250904 -0.240561 -0.236197 -0.234068 -0.232399 -0.230939 -0.223150 -0.203115 -0.086517 -0.060238 -0.059328 -0.050702 -0.047676 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0.76060 0.11714 -0.00811 0.24291 1.17437 0.81399 0.75478 0.39221 0.84187 0.91915 0.83509 0.01797 -0.14280 -0.02942 1.17442 0.81416 0.75565 0.53835 0.92733 0.91444 0.75941 0.10867 0.01390 0.23117 1.17438 0.81406 0.75169 0.55791 0.83924 0.91603 0.86023 0.10924 0.17901 0.16260 1.17439 0.81404 0.75238 0.56178 0.85752 0.90905 0.84596 0.18029 0.15790 0.11621 1.17442 0.81415 0.75580 0.52358 0.84898 0.90935 0.84541 0.17062 0.08020 0.10568 1.17442 0.81414 0.75603 0.52481 0.83702 0.91777 0.84821 0.08517 0.13036 0.13118 1.17443 0.81417 0.75636 0.53518 0.84940 0.89254 0.85875 0.16726 0.00478 0.18318 0.51304 0.24520 0.50810 0.22748 0.50815 0.24590 0.50650 0.25246 0.50468 0.21261 0.50688 0.18258 0.50871 0.22115 0.51296 0.22569 0.51464 0.23157 0.50653 0.20770 0.51550 0.25333 0.51579 0.25589 0.51557 0.25354 0.51372 0.23814 0.51210 0.22087 0.51558 0.25362 0.51536 0.25339 0.51550 0.25253 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 S O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.227360 -0.168088 -0.234517 -0.195141 -0.211905 -0.092940 -0.278007 -0.442440 0.241610 0.111790 -0.368014 0.559344 -0.769100 -0.670425 0.256158 0.268371 -0.349087 -0.418080 -0.326658 -0.240458 -0.224859 0.422789 -0.237509 -0.364400 -0.369511 -0.228191 -0.219115 -0.236037 0.241764 0.264422 0.245956 0.241041 0.282701 0.310542 0.270146 0.261347 0.253797 0.285777 0.231170 0.228324 0.230891 0.248136 0.267026 0.230796 0.231249 0.231974 0.00000 -9.68478747e-03 -1.61020507e-01 1.16968348e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0246 -0.4093 2.9730 3.0012 -146.0329 -177.4422 -166.4459 1.3009 -1.4097 -4.8817 17.2741 -14.1352 -3.1389 1.3009 -1.4097 -4.8817 8.1090 41.9946 -38.2437 5.1040 -3.7038 35.2807 -37.0091 -23.1841 57.2559 -26.5211 -8735.4140 -2514.5628 -1984.9598 383.4427 -47.9897 227.0046 -39.6360 23.8320 9.5067 -1861.4904 -1852.1993 -790.9922 71.7249 19.2658 13.7142 0 -1617.8685244 3.505E-9 1.433E-5 12.8428401,-10.5091462,-2.3336938,0.9672027,-1.0480959,-3.6293882 C01 [X(C21H18N2O4S1)] -0.0096848 -0.1610205 1.1696835 @ -0.000029848 0.000014725 0.000047043 0.000010410 0.000026736 0.000019720 0.000026390 -0.000007216 -0.000011664 -0.000008542 0.000003064 -0.000017022 0.000008837 0.000002976 -0.000005615 -0.000000848 -0.000004915 0.000028207 0.000006306 -0.000008409 -0.000004648 0.000041210 -0.000026408 -0.000062122 0.000019459 0.000009305 0.000014363 -0.000000619 -0.000010281 -0.000043480 -0.000018109 0.000046765 0.000021885 -0.000002669 0.000008432 0.000005559 -0.000009833 -0.000024779 0.000016844 0.000026104 -0.000007087 -0.000027526 0.000002645 -0.000002771 0.000031425 -0.000037578 -0.000016457 -0.000003397 0.000008811 -0.000002748 -0.000003127 -0.000006075 0.000016960 0.000009364 -0.000009014 -0.000017073 0.000000706 -0.000003712 -0.000005781 -0.000001342 -0.000009258 0.000011617 -0.000000266 0.000004673 -0.000003276 0.000005341 -0.000009052 0.000006015 -0.000001539 -0.000004158 0.000006181 0.000007152 -0.000014194 -0.000013134 0.000002340 0.000009447 -0.000003043 -0.000006628 -0.000003822 -0.000015265 -0.000010624 0.000004101 -0.000001186 -0.000013977 0.000009525 0.000005066 0.000005415 0.000003237 -0.000008616 0.000006661 0.000002617 0.000004547 0.000005033 0.000004336 -0.000006201 0.000007116 -0.000001769 0.000004620 -0.000007336 -0.000002905 0.000006428 0.000008513 0.000003575 0.000003848 0.000013389 -0.000001559 0.000001861 -0.000003499 0.000008024 0.000007864 0.000003183 -0.000000320 -0.000005762 -0.000001888 -0.000005346 0.000002257 -0.000005110 -0.000004774 0.000010675 0.000003295 -0.000007592 0.000007545 -0.000000561 -0.000000090 -0.000004129 -0.000001787 -0.000004877 -0.000003463 -0.000008015 0.000002124 -0.000001924 -0.000002239 -0.000004981 -0.000005096 -0.000010298 -0.000000285 -0.000002468 -0.000008841 376.3006999999997 AuxInfo=1/0/N:13,28,23,26,27,20,21,24,25,17,18,11,14,22,12,19,15,10,16,9,8,6,7,4,2,5,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:46SO1OO1O1NNCCC3CC3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s8;s9;s1s11;s4s7;s3s5s7;s12;s12;s3s15;s17;s18;s19;s20s21;s22;s22;s24;s25;s26s27;s11;s11;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000272851 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H18N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.3006999999997 0 1 AuxInfo=1/0/N:13,28,23,26,27,20,21,24,25,17,18,11,14,22,12,19,15,10,16,9,8,6,7,4,2,5,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:46SO1OO1O1NNCCC3CC3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s8;s9;s1s11;s4s7;s3s5s7;s12;s12;s3s15;s17;s18;s19;s20s21;s22;s22;s24;s25;s26s27;s11;s11;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31786.inp" -scrdir="/scratch/" chk=000272851-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272851 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000441 0.000113 0.066984 0.025479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.051550e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2852.1893454521 324 756 324 103 103 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 46 46 46 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 0 376.3006999999997 AuxInfo=1/0/N:13,28,23,26,27,20,21,24,25,17,18,11,14,22,12,19,15,10,16,9,8,6,7,4,2,5,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:46SO1OO1O1NNCCC3CC3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s8;s9;s1s11;s4s7;s3s5s7;s12;s12;s3s15;s17;s18;s19;s20s21;s22;s22;s24;s25;s26s27;s11;s11;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.605503 0.000000 4.423088 5.459821 0.000000 3.491304 2.989333 3.600732 0.000000 4.242086 5.440436 2.328333 4.694290 0.000000 2.718711 2.432336 5.437870 3.378388 4.964117 0.000000 3.149990 3.340525 2.297400 2.384591 2.401081 3.245783 0.000000 1.943081 3.388523 4.584024 3.600737 3.756711 1.485078 2.598731 0.000000 3.044350 2.619754 3.706996 3.017644 3.010849 2.161833 1.472339 1.620062 0.000000 3.477330 1.238929 4.826227 2.728453 4.563526 1.420104 2.560831 2.152819 1.587887 0.000000 2.787220 3.302875 6.254045 3.697751 6.085073 1.469460 4.269513 2.524449 3.485762 2.604859 0.000000 2.842752 4.531667 5.522354 5.100451 4.103782 2.563705 3.754910 1.511516 2.678168 3.364651 3.476389 0.000000 4.370517 3.276601 4.340854 4.363898 3.012424 3.242518 2.500931 2.695456 1.534359 2.586327 4.697182 3.037897 0.000000 1.908363 4.086386 5.555012 3.190219 5.762707 2.414931 4.002607 2.767900 3.730302 3.282007 1.557391 3.893220 5.176180 0.000000 3.358216 3.452422 2.386691 1.248487 3.536507 3.658436 1.411701 3.393023 2.556970 2.951736 4.295886 4.773943 3.774048 3.738052 0.000000 3.768166 4.707622 1.407674 3.544029 1.237980 4.465760 1.426288 3.473598 2.547593 3.916757 5.484121 4.264400 3.036372 5.046907 2.340719 0.000000 3.366077 5.641755 5.359917 5.835092 3.584291 3.862332 4.087514 2.535796 3.356456 4.461195 4.757132 1.418860 3.439295 4.869942 5.240106 4.107459 0.000000 3.891654 4.893637 6.874166 6.040317 5.423766 2.928475 4.951620 2.545987 3.672242 3.900968 3.638844 1.415967 3.811052 4.471487 5.907645 5.596218 2.447193 0.000000 4.294389 4.905842 1.487065 2.500225 3.552814 5.139966 2.362094 4.643200 3.798289 4.458543 5.730441 5.877571 4.769454 4.940656 1.544528 2.368833 6.039227 7.139364 0.000000 4.635262 6.813524 6.605117 7.235176 4.630853 5.015187 5.445538 3.833681 4.649908 5.681741 5.843412 2.452825 4.444941 6.073076 6.639362 5.352069 1.410436 2.823078 7.393291 0.000000 5.031857 6.211958 7.884935 7.404394 6.166412 4.340871 6.122968 3.843346 4.885489 5.256881 4.979187 2.454034 4.740961 5.761267 7.180205 6.565715 2.825317 1.413187 8.317922 2.444793 0.000000 4.457867 5.954534 2.491686 3.117792 4.580911 5.866465 3.564417 5.373293 4.908176 5.451211 6.130158 6.604377 6.056007 5.009766 2.576967 3.512886 6.726837 7.877264 1.520720 8.067527 9.050599 0.000000 5.341252 7.064158 7.774294 7.926920 5.839625 5.213393 6.334767 4.349967 5.291250 6.019263 5.940258 2.838500 5.015567 6.455991 7.498322 6.468592 2.451011 2.449924 8.433273 1.415491 1.413085 9.138603 0.000000 5.143015 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4.399641 4.423936 3.409844 3.900651 2.755073 3.607919 2.164124 2.887218 5.329498 4.121472 1.104311 5.817400 3.848652 3.284697 4.523824 4.822759 4.742132 5.500553 5.751439 6.161904 6.054156 7.010428 6.881577 8.344115 8.238442 8.891722 5.982187 5.672417 1.787809 0.000000 4.574142 4.340393 4.173303 5.005061 2.347234 4.010559 2.804845 3.099102 2.200200 3.552568 5.416081 3.107942 1.099753 5.721736 4.202065 2.805488 3.025132 4.028518 4.928141 3.909196 4.730262 6.174175 4.686150 7.258839 6.534175 8.469662 7.861447 8.738605 5.869880 6.069165 1.787791 1.798119 0.000000 2.480116 3.866012 5.186391 2.389125 5.809881 2.865588 3.799676 3.308749 3.830069 3.279229 2.208045 4.645768 5.343182 1.099769 3.168065 4.903404 5.572759 5.334594 4.318787 6.866124 6.677058 4.322506 7.347236 4.310061 4.981643 4.953200 5.549724 5.539373 3.097974 2.443133 5.673617 5.805908 5.950244 0.000000 2.469383 5.117573 6.388409 4.141688 6.616643 3.349734 5.017504 3.642008 4.772290 4.347514 2.219903 4.528677 6.188042 1.101068 4.705240 5.953429 5.430082 4.974810 5.771337 6.514036 6.142178 5.605942 6.826633 5.689908 5.895126 6.046458 6.244004 6.316904 2.435903 2.775102 6.317603 6.881924 6.671820 1.817549 0.000000 3.206857 5.788637 4.477432 5.508091 2.708801 4.211319 3.597541 2.742790 3.266173 4.605767 5.116496 2.184487 3.455643 4.944868 4.736788 3.312481 1.096536 3.442677 5.301180 2.174358 3.921765 5.949129 3.442370 7.124599 5.759381 7.987003 6.803805 7.849564 5.267878 6.116662 3.795930 4.449074 2.872781 5.497175 5.543810 0.000000 4.125153 4.402550 7.267963 5.877211 6.055711 2.530507 5.167531 2.749097 3.809811 3.576304 3.074009 2.174112 4.077504 4.217813 5.960634 6.043242 3.437714 1.095463 7.329010 3.918335 2.181562 8.068806 3.443778 8.696699 8.443314 9.602047 9.378167 9.921346 2.614178 3.753403 3.370423 4.962550 4.552988 5.052758 4.721249 4.345297 0.000000 5.298763 5.082829 2.099687 2.904816 4.170731 5.784698 2.993703 5.443947 4.371668 4.885711 6.426889 6.701562 5.164165 5.764389 2.164078 3.031928 6.908512 7.910123 1.106729 8.248703 9.105914 2.175081 9.260316 2.781024 3.334019 4.136040 4.524354 4.848959 7.438846 6.633611 6.174612 4.897093 5.388973 5.040703 6.634361 6.195161 8.035905 0.000000 5.313406 7.705298 6.814154 7.920533 4.751369 5.987620 5.989463 4.706732 5.386708 6.568447 6.822323 3.442977 5.100200 6.908405 7.202016 5.641716 2.172194 3.918573 7.765703 1.095525 3.438894 8.395838 2.180986 9.590828 8.059470 10.382245 8.994056 10.115021 6.623468 7.849505 5.025441 6.097129 4.374816 7.659674 7.321513 2.497003 5.013765 8.623094 0.000000 5.919350 6.740801 8.910875 8.193353 7.215164 4.962770 7.057371 4.720343 5.745519 5.905868 5.468390 3.444358 5.554572 6.414889 8.071732 7.585965 3.921106 2.176077 9.280621 3.439575 1.095807 10.019983 2.179096 10.819979 10.160604 11.679012 11.077060 11.802527 4.796447 6.196766 4.726971 6.496366 5.635555 7.355474 6.724469 5.017532 2.509892 10.040149 4.347137 0.000000 6.381335 8.097020 8.735382 9.019972 6.713907 6.280684 7.381783 5.445600 6.352370 7.082794 6.967779 3.934136 5.968881 7.497874 8.569802 7.435500 3.443444 3.443509 9.462882 2.182388 2.180769 10.159438 1.095639 11.197807 10.008656 12.014171 10.921418 11.889732 6.450573 7.891783 5.419184 6.969403 5.570473 8.413646 7.808343 4.346067 4.350577 10.287436 2.514654 2.513296 0.000000 5.474364 5.705499 4.167833 2.892083 6.219337 6.193306 4.527360 6.220920 5.659115 5.612404 6.224725 7.659544 6.885703 5.250774 3.145326 5.008102 8.123590 8.739892 2.721910 9.524976 10.057919 2.182856 10.412996 1.095804 3.445164 2.177240 3.920926 3.442358 7.249082 6.210074 7.716878 6.793768 7.309009 4.249408 5.831201 7.532191 8.662316 2.666575 10.025288 10.910940 11.486606 0.000000 4.484834 7.117288 2.426364 4.662106 3.884568 6.490684 4.048652 5.531467 5.307421 6.320056 6.883232 6.366105 6.233112 5.723540 3.773269 3.320453 6.036945 7.752239 2.768867 7.194669 8.684863 2.174063 8.445592 3.440798 1.093794 3.922767 2.183143 3.445893 7.583105 7.531055 7.183052 6.556950 5.978684 5.411099 6.201560 5.067146 8.221385 3.608615 7.264371 9.738380 9.354797 4.345477 0.000000 6.573596 7.862391 5.915131 4.970197 7.975967 7.886407 6.565407 7.848296 7.666140 7.637837 7.558873 9.196543 9.013731 6.273693 5.260165 6.870209 9.570358 10.273109 4.699432 10.915289 11.538208 3.439996 11.833323 2.173638 3.924462 1.095427 3.440030 2.181125 8.432233 7.584408 9.812009 9.082619 9.340170 5.357938 6.446128 8.940540 10.225587 4.867837 11.343022 12.389890 12.873297 2.501946 5.018172 0.000000 5.769559 8.940752 4.853369 6.170805 6.329797 8.119376 6.246895 7.311248 7.410926 8.171803 8.104892 8.147576 8.527752 6.667999 5.659906 5.760443 7.873886 9.443402 4.731090 8.951182 10.359180 3.436618 10.141421 3.920646 2.174029 3.439783 1.095507 2.179160 8.715036 8.694898 9.399216 8.910576 8.342770 6.313783 6.774367 6.988878 9.851068 5.447655 8.993109 11.366611 11.009346 5.016427 2.510428 4.347604 0.000000 6.702044 9.254005 6.178976 6.296188 8.026656 8.721708 7.243949 8.310215 8.386464 8.722885 8.406423 9.408756 9.697855 6.916789 6.231447 7.166572 9.470257 10.584345 5.446019 10.674190 11.674991 3.925667 11.719051 3.442665 3.444819 2.181121 2.180227 1.095615 9.102521 8.723874 10.527315 9.963931 9.771158 6.296886 6.892757 8.722210 10.754654 5.923031 10.906177 12.597147 12.667143 4.347136 4.351824 2.514504 2.512381 0.000000 C21H18N2O4S 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 0 376.3006999999997 AuxInfo=1/0/N:13,28,23,26,27,20,21,24,25,17,18,11,14,22,12,19,15,10,16,9,8,6,7,4,2,5,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:46SO1OO1O1NNCCC3CC3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s8;s9;s1s11;s4s7;s3s5s7;s12;s12;s3s15;s17;s18;s19;s20s21;s22;s22;s24;s25;s26s27;s11;s11;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3109936 0.1191622 0.1141244 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= 111326 LenC2= 18640 LenP2D= 57479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.97D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 306 306 306 306 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1617.29623366095 -1616.68487695918 0.611356701767 -1617.50925486754 -0.824377908353 -1617.84703361989 -0.337778752357 -1617.85655365282 -0.009520032927 -1617.86680296830 -0.010249315483 -1617.86798012696 -0.001177158654 -1617.86817464338 -0.000194516421 -1617.86822503069 -0.000050387309 -1617.86822942488 -0.000004394196 -1617.86825706638 -0.000027641496 -1617.86826162980 -0.000004563421 -1617.86825796363 0.000003666171 -1617.86826548298 -0.000007519354 -1617.86826575979 -0.000000276811 -1617.86826577153 -0.000000011736 -1617.86826577267 -0.000000001143 -1617.86826577289 -0.000000000218 -1617.86826577296 -0.000000000074 -1617.86826577289 0.000000000070 -1617.86826577 20 1.610961843515e+03 -9.494302206007e+03 3.413282751267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337990 IEndB= 337990 NGot= 939524096 MDV= 939308047 LenX= 939308047 LenY= 939202630 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523308 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= 760000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 4.97D+02 5.83D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D+02 2.36D+00. 138 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 8.91D-01 8.37D-02. 138 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 6.27D-04 1.62D-03. 119 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.51D-07 2.94D-05. 23 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.45D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 3.98D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 697 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.360 -28.038 252.509 18.005 8.113 201.984 504.608 -69.758 571.702 37.378 34.275 379.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10583.200S 2018-03-14T03:32:36.000+01:00 -88.09141 -18.83560 -18.78735 -18.78612 -18.76718 -14.08997 -14.05105 -10.08158 -10.04746 -10.02241 -10.00339 -9.99695 -9.99304 -9.96228 -9.94008 -9.93643 -9.92887 -9.91856 -9.91731 -9.91653 -9.91638 -9.91607 -9.91447 -9.91411 -9.91330 -9.91296 -9.91162 -9.90227 -7.69183 -5.71513 -5.71090 -5.70072 -1.05580 -0.99863 -0.97955 -0.97538 -0.92045 -0.89551 -0.79341 -0.78739 -0.76188 -0.73363 -0.72498 -0.70319 -0.68576 -0.68205 -0.67418 -0.66513 -0.62513 -0.61093 -0.59883 -0.57976 -0.56287 -0.55655 -0.54971 -0.53759 -0.52585 -0.50586 -0.49040 -0.48079 -0.47554 -0.46363 -0.44721 -0.44112 -0.43009 -0.42865 -0.41767 -0.41555 -0.41346 -0.40808 -0.39970 -0.39791 -0.39323 -0.38954 -0.38699 -0.38263 -0.37944 -0.37553 -0.36863 -0.36455 -0.35689 -0.35178 -0.34468 -0.34005 -0.33564 -0.33219 -0.32270 -0.32074 -0.31373 -0.31171 -0.30748 -0.30148 -0.28108 -0.27544 -0.26841 -0.25090 -0.24056 -0.23621 -0.23406 -0.23239 -0.23093 -0.22316 -0.20305 -0.08653 -0.06023 -0.05933 -0.05071 -0.04767 -0.04595 -0.03331 -0.01911 -0.00138 0.02047 0.06012 0.06961 0.07348 0.07901 0.08204 0.08824 0.09319 0.09521 0.10501 0.10618 0.11498 0.11737 0.12460 0.12731 0.12780 0.13356 0.13585 0.13889 0.14377 0.14566 0.15094 0.15311 0.15501 0.15857 0.16281 0.16977 0.17253 0.17436 0.18807 0.19283 0.19609 0.20340 0.20969 0.21526 0.21871 0.22610 0.23209 0.23409 0.24421 0.25212 0.25304 0.25416 0.26013 0.26959 0.27088 0.27388 0.27764 0.28314 0.28667 0.29208 0.29609 0.30293 0.30449 0.31263 0.31764 0.32668 0.33000 0.33260 0.33961 0.34772 0.34874 0.35324 0.35551 0.35809 0.36004 0.36661 0.36968 0.37189 0.37784 0.37853 0.38497 0.38964 0.39478 0.40232 0.40333 0.40526 0.41518 0.41780 0.42430 0.42747 0.43000 0.43519 0.44201 0.44840 0.45658 0.46194 0.46649 0.47047 0.47630 0.48145 0.48739 0.49895 0.50600 0.51524 0.51870 0.53160 0.54140 0.54941 0.55775 0.57362 0.58955 0.59788 0.60167 0.60783 0.61242 0.61864 0.62534 0.63631 0.63932 0.65202 0.66414 0.67319 0.67351 0.68983 0.69348 0.71035 0.71488 0.72371 0.73932 0.74756 0.75588 0.77186 0.78962 0.79053 0.81468 0.83698 0.84667 0.85789 0.86798 0.87389 0.87825 0.88837 0.89110 0.90620 0.91372 0.92233 0.93375 0.94034 0.94482 0.95528 0.97266 0.97805 0.98741 0.99431 1.01148 1.03178 1.03816 1.04240 1.05092 1.07195 1.07672 1.10803 1.12713 1.13298 1.13961 1.14922 1.15534 1.16182 1.16768 1.17984 1.18959 1.21789 1.22684 1.25942 1.28107 1.28721 1.30388 1.31975 1.34123 1.35705 1.39198 1.44502 1.48304 1.50865 1.56430 1.66897 1.73050 1.77002 1.77993 5.18993 5.20068 5.25615 7.49562 22.27972 22.32110 22.35694 22.43381 22.46274 22.50127 22.51918 22.53327 22.54484 22.54992 22.58924 22.59798 22.60265 22.64237 22.64326 22.65315 22.67085 22.68095 22.71146 22.76529 22.78019 31.46948 31.53888 41.48532 41.53941 41.55069 41.55401 191.74477 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 S O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.227094 -0.168002 -0.234589 -0.195484 -0.211937 -0.093094 -0.278488 -0.441846 0.241590 0.111629 -0.367850 0.559348 -0.769116 -0.670742 0.257245 0.268453 -0.348984 -0.418120 -0.326762 -0.240498 -0.224867 0.423034 -0.237489 -0.364556 -0.369560 -0.228206 -0.219154 -0.236062 0.241733 0.264402 0.245963 0.241016 0.282672 0.310536 0.270206 0.261296 0.253791 0.285803 0.231185 0.228330 0.230879 0.248150 0.266973 0.230820 0.231248 0.232005 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O N N C C C C C C C C C C C C C C C C C C C C C 0.227094 -0.168002 -0.234589 -0.195484 -0.211937 -0.093094 -0.278488 -0.441846 0.241590 0.111629 0.138285 0.559348 0.000535 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.7801 17.3331 26.2461 33.8069 50.8106 70.9084 76.0756 85.8498 116.7699 135.4852 149.3371 164.7253 189.2052 200.5634 212.9685 218.5933 228.7439 235.4565 252.9968 256.2944 273.7244 298.8218 326.2940 350.0865 378.1239 386.8652 399.9661 400.8357 442.4891 465.7167 495.4518 504.1318 519.0358 535.8031 612.4714 613.7057 615.4072 620.0929 637.0421 638.6599 654.1984 658.3160 687.0505 700.8004 703.1046 709.4228 727.3919 749.9424 755.4306 771.2225 807.0854 834.8882 835.6610 855.0866 856.9981 865.2239 903.9163 927.9076 930.8081 935.2890 951.7574 969.9993 979.0971 980.9724 981.6659 988.6854 989.8605 990.5939 998.3809 999.2474 1001.6484 1028.4914 1029.9377 1060.6887 1083.5324 1087.1180 1097.7081 1116.2646 1145.5166 1146.4460 1173.1421 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