Gaussian 09 GINC-KIMIK2068 CBGUSER 000228002 EM64L-G09RevD.01 7-Jan-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 367.7441999999997 0 1 AuxInfo=1/0/N:22,20,25,23,17,10,7,8,9,11,12,24,16,26,19,13,21,14,18,15,1,6,5,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47ClSOO1NNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s3s8;s3s9;s6;s13;s2s14;s15;s13;s4s14;s18;s16s17;s2s19;s16;s19;s21;s23;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s17;s20;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6859.inp" -scrdir="/scratch/" chk=000228002.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 000228002 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 35 32 16 16 14 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 34.9688527 31.9720718 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 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 3 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 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 (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 2 2 3 3 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 19 19 20 21 22 22 22 23 23 24 24 25 25 26 15 21 11 12 18 7 8 9 10 13 39 10 27 28 11 29 30 12 31 32 33 34 35 36 37 38 14 17 15 18 16 20 22 20 40 19 21 23 41 24 42 43 44 25 45 26 46 26 47 1.7245 1.7559 1.7404 1.442 1.4419 1.2344 1.497 1.5008 1.5007 1.4771 1.3756 1.0408 1.5472 1.1102 1.1126 1.5371 1.1102 1.1117 1.5375 1.1113 1.1109 1.116 1.1132 1.104 1.1043 1.1044 1.104 1.4389 1.4322 1.4103 1.4632 1.3899 1.4171 1.4929 1.3747 1.0899 1.4896 1.3938 1.414 1.0923 1.4031 1.0984 1.1013 1.1012 1.3907 1.0974 1.3916 1.0915 1.4022 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 11 7 7 8 10 10 13 5 5 5 10 10 27 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 7 7 33 3 3 3 8 8 35 3 3 3 9 9 37 6 6 14 13 13 15 2 2 14 15 15 20 13 13 20 4 4 14 18 18 21 16 16 17 2 2 19 16 16 16 42 42 43 19 19 25 21 21 26 23 23 26 1 1 24 2 3 5 5 5 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 12 8 9 9 13 39 39 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 14 17 17 15 18 18 14 16 16 20 22 22 20 40 40 14 19 19 21 23 23 17 41 41 19 24 24 42 43 44 43 44 44 25 45 45 26 46 46 26 47 47 24 25 25 106.1247 112.2653 111.118 111.0299 109.7769 123.7758 116.2362 119.3087 107.2328 113.8751 110.0445 110.5233 109.1856 105.9348 108.5444 108.5524 112.9152 109.8407 109.696 107.2589 108.4981 112.9534 108.4535 109.744 109.6997 107.452 110.8094 111.259 108.0932 109.8032 110.7116 106.0529 110.4895 102.4257 109.015 112.2533 111.7965 110.4394 110.5989 109.002 102.4272 111.7412 112.2118 110.4458 120.8315 119.9865 119.1666 116.9758 120.1805 122.8426 122.8712 113.1732 123.9556 117.8859 122.336 119.7781 120.9486 119.1747 119.8734 121.345 116.8436 121.8111 124.1199 117.2894 118.5906 121.0529 118.9535 119.9935 122.223 115.9268 121.8501 112.2957 111.7903 111.8453 106.3855 106.4296 107.7454 120.9004 118.4902 120.6094 117.7848 121.4314 120.7838 118.5785 120.9074 120.5141 118.9374 118.767 122.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 39 39 39 10 10 39 39 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 17 17 6 6 14 14 13 13 18 18 13 13 15 15 2 2 14 14 15 15 22 22 15 15 15 20 20 20 13 13 40 40 4 4 14 14 18 18 23 23 18 18 21 21 2 2 19 19 19 19 45 45 21 21 46 46 23 23 47 47 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 15 15 21 21 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 20 20 20 20 22 22 22 22 22 22 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 14 16 19 24 8 35 36 9 37 38 10 27 28 10 27 28 11 29 30 11 29 30 12 31 32 12 31 32 7 33 34 7 33 34 14 17 14 17 6 33 34 6 33 34 6 33 34 3 35 36 3 35 36 3 35 36 3 37 38 3 37 38 3 37 38 15 18 15 18 20 40 20 40 2 16 2 16 4 19 4 19 20 22 20 22 17 41 17 41 42 43 44 42 43 44 16 41 16 41 21 23 21 23 2 24 2 24 25 45 25 45 26 46 26 46 26 47 26 47 1 25 1 25 1 24 1 24 0.5856 -179.3261 0.0498 179.9822 -58.6422 -178.3983 64.5906 58.6141 -64.6125 178.3738 -86.6008 35.9949 154.751 150.9132 -86.4911 32.265 177.5732 58.2194 -60.5731 -59.2189 -178.5727 62.6348 -177.6383 60.4547 -58.5364 59.102 -62.805 178.2039 84.6474 -37.816 -153.8729 -85.8159 151.7207 35.6638 -174.8616 6.5766 -4.6742 176.764 -174.5074 -51.2008 65.566 60.8398 -175.8536 -59.0868 -55.3053 68.0013 -175.2319 58.0855 171.7318 -63.5178 176.6283 -69.7253 55.0251 -65.7147 47.9317 172.6821 -57.9497 63.6755 -171.6403 65.8984 -172.4764 -47.7922 -176.2646 -54.6394 70.0448 -177.1578 3.2211 1.4156 -178.2055 177.3157 -2.024 -1.27 179.3903 179.3041 -0.7937 -1.0857 178.8164 0.709 -179.4945 -178.8891 0.9074 179.8677 -0.1034 -0.0429 179.986 0.2512 -179.7251 -179.777 0.2468 179.9626 -60.5469 60.3771 -0.008 119.4825 -119.5935 0.4139 -179.61 179.7491 -0.2749 179.5839 -0.5577 -0.2213 179.637 -0.2162 179.8553 179.9272 -0.0013 -179.8815 0.1053 -0.0151 179.9717 -179.9221 0.0907 0.0106 -179.9766 0.0213 179.9935 -179.9652 0.007 179.9894 -0.0041 -0.0233 179.9831 179.9949 -0.0116 0.0225 -179.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 282 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 47 47 47 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= 21321 NPrTT= 106637 LenC2= 16413 LenP2D= 49563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.93D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00366 0.00571 0.00632 0.00719 0.00859 0.00981 0.01127 0.01160 0.01497 0.01533 0.01625 0.01745 0.01769 0.01804 0.01825 0.01898 0.01940 0.01963 0.02016 0.02048 0.02072 0.02105 0.02106 0.02130 0.02136 0.02163 0.02200 0.03061 0.03760 0.04169 0.04274 0.04467 0.04885 0.05048 0.05393 0.05414 0.05451 0.05653 0.06206 0.06251 0.06550 0.07122 0.07261 0.08461 0.08632 0.08882 0.09056 0.09156 0.09544 0.10799 0.11596 0.11680 0.12516 0.12844 0.13276 0.14654 0.14980 0.15927 0.15993 0.16000 0.16000 0.16001 0.16007 0.16024 0.16039 0.16112 0.18166 0.20739 0.21321 0.21885 0.22382 0.22554 0.22890 0.23470 0.23909 0.24529 0.24625 0.24832 0.24990 0.24999 0.25023 0.25154 0.25841 0.26158 0.27541 0.28264 0.28902 0.30191 0.30705 0.31450 0.31805 0.32102 0.32302 0.32404 0.32480 0.32486 0.32504 0.32552 0.32631 0.33031 0.33161 0.33177 0.33212 0.33235 0.33326 0.33350 0.33540 0.33572 0.33875 0.33963 0.34335 0.34555 0.34640 0.34839 0.34856 0.35543 0.36859 0.38218 0.38318 0.39100 0.40456 0.41162 0.41326 0.41789 0.42998 0.44708 0.45861 0.46158 0.46455 0.47691 0.49497 0.50511 0.80472 0.92282 RFO step: Lambda=-5.21192215D-08. 1 2 3 0.00221880 0.00000260 0.00000000 0.00000133 0.00000006 0.00000006 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 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 3.43842 3.45498 3.41288 2.78125 2.78294 2.45613 2.79795 2.81185 2.81259 2.76633 2.60231 1.97014 2.93615 2.11430 2.08986 2.90580 2.08881 2.11588 2.90472 2.11460 2.09119 2.09096 2.08722 2.08348 2.10039 2.10042 2.08348 2.77343 2.69918 2.71763 2.77843 2.67600 2.68022 2.86716 2.64203 2.06488 2.81954 2.67947 2.69298 2.07228 2.68038 2.08403 2.09298 2.09292 2.65054 2.06701 2.64813 2.06723 2.67147 2.06553 1.80511 1.91083 1.97499 1.96214 1.91683 2.17903 2.12324 1.98077 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0.00009 0.00019 0.00011 0.00003 0.00013 0.00005 0.00007 0.00017 0.00009 -0.00023 -0.00027 -0.00027 -0.00020 -0.00024 -0.00024 -0.00020 -0.00024 -0.00024 0.00019 0.00024 -0.00007 -0.00002 -0.00020 -0.00017 0.00007 0.00010 0.00005 0.00003 -0.00001 -0.00003 0.00035 0.00030 0.00041 0.00035 0.00001 -0.00004 0.00003 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00022 0.00023 0.00021 0.00017 0.00018 0.00016 -0.00001 -0.00001 -0.00004 -0.00004 -0.00035 -0.00043 -0.00030 -0.00037 -0.00011 -0.00006 -0.00003 0.00002 0.00005 0.00009 -0.00002 0.00002 0.00004 0.00005 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00009 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00006 3.43838 3.45503 3.41297 2.78119 2.78289 2.45605 2.79813 2.81203 2.81268 2.76641 2.60233 1.97001 2.93608 2.11432 2.08989 2.90580 2.08877 2.11588 2.90470 2.11459 2.09118 2.09102 2.08719 2.08349 2.10041 2.10044 2.08347 2.77338 2.69917 2.71756 2.77852 2.67605 2.68014 2.86718 2.64206 2.06486 2.81952 2.67943 2.69297 2.07227 2.68034 2.08400 2.09296 2.09291 2.65052 2.06702 2.64811 2.06723 2.67147 2.06552 1.80507 1.91071 1.97503 1.96155 1.91671 2.17910 2.12304 1.98087 1.95484 1.96333 1.88481 1.90218 1.89041 1.86469 1.92116 1.91443 1.93868 1.89814 1.90701 1.88361 1.91940 1.94624 1.90088 1.90146 1.91036 1.88498 1.96692 1.94424 1.86853 1.89451 1.92149 1.86550 1.94343 1.84135 1.91475 1.93909 1.90976 1.91446 1.93879 1.91421 1.84206 1.91172 1.94077 1.91525 2.09635 2.11190 2.07489 2.04598 2.08251 2.15470 2.15011 1.97817 2.15490 2.04308 2.13562 2.10448 2.10891 2.09076 2.08350 2.11709 2.03284 2.13325 2.17695 2.04818 2.05806 2.13860 2.06558 2.07900 2.14629 2.02001 2.11688 1.92914 1.95387 1.95407 1.87873 1.87903 1.86523 2.12798 2.04035 2.11486 2.06894 2.10881 2.10543 2.06292 2.11588 2.10439 2.07298 2.07862 2.13159 0.00171 3.14107 -0.00111 3.14055 -1.00928 -3.11475 1.10749 1.01474 -1.10108 3.12011 -1.28365 0.86605 2.91946 2.81606 -1.31743 0.73599 3.07604 0.98816 -1.09266 -0.99967 -3.08755 1.11482 -3.06141 1.11049 -0.96801 1.00670 -1.10458 3.10010 1.40703 -0.72731 -2.76101 -1.71347 2.43537 0.40167 -3.13184 0.01959 -0.00982 -3.14158 -3.02959 -0.86751 1.16889 1.06975 -3.05135 -1.01495 -0.95282 1.20926 -3.03752 1.01142 3.05845 -1.10825 3.10918 -1.12698 0.98951 -1.12191 0.92512 3.04161 -1.02382 1.09346 -3.06985 1.11415 -3.05176 -0.93188 -3.11147 -0.99418 1.12570 -3.13013 0.01041 0.00183 -3.14081 3.12664 -0.00917 -0.00523 -3.14105 3.14011 0.00097 -0.00038 -3.13952 -0.00130 3.14077 3.13917 -0.00195 -3.13980 0.00199 -0.00045 3.14135 -0.00306 3.14009 3.13834 -0.00170 3.13778 -1.05118 1.04303 -0.00360 2.09062 -2.09836 0.00599 -3.13717 -3.14136 -0.00133 -3.13850 0.00238 0.00264 -3.13967 -0.00086 3.14066 3.14145 -0.00021 -3.14081 0.00047 0.00011 3.14139 -3.14156 -0.00024 0.00010 3.14142 0.00010 -3.14157 -3.14117 0.00035 3.14140 0.00013 0.00008 -3.14119 -3.14150 -0.00022 0.00017 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.009952 0.002218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295509e-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 1 2 2 3 3 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 19 19 20 21 22 22 22 23 23 24 24 25 25 26 15 21 11 12 18 7 8 9 10 13 39 10 27 28 11 29 30 12 31 32 33 34 35 36 37 38 14 17 15 18 16 20 22 20 40 19 21 23 41 24 42 43 44 25 45 26 46 26 47 1.8195 1.8283 1.806 1.4718 1.4727 1.2997 1.4806 1.488 1.4884 1.4639 1.3771 1.0426 1.5537 1.1188 1.1059 1.5377 1.1054 1.1197 1.5371 1.119 1.1066 1.1065 1.1045 1.1025 1.1115 1.1115 1.1025 1.4676 1.4283 1.4381 1.4703 1.4161 1.4183 1.5172 1.3981 1.0927 1.492 1.4179 1.4251 1.0966 1.4184 1.1028 1.1076 1.1075 1.4026 1.0938 1.4013 1.0939 1.4137 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 11 7 7 8 10 10 13 5 5 5 10 10 27 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 7 7 33 3 3 3 8 8 35 3 3 3 9 9 37 6 6 14 13 13 15 2 2 14 15 15 20 13 13 20 4 4 14 18 18 21 16 16 17 2 2 19 16 16 16 42 42 43 19 19 25 21 21 26 23 23 26 1 1 24 2 3 5 5 5 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 12 8 9 9 13 39 39 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 14 17 17 15 18 18 14 16 16 20 22 22 20 40 40 14 19 19 21 23 23 17 41 41 19 24 24 42 43 44 43 44 44 25 45 45 26 46 46 26 47 47 24 25 25 103.4254 109.4826 113.1588 112.4223 109.8264 124.8491 121.6526 113.4898 111.9943 112.4881 108.012 108.9774 108.3188 106.8346 110.0751 109.6903 111.0771 108.7576 109.2635 107.9195 109.9705 111.5127 108.9163 108.9422 109.4542 108.0034 112.6975 111.3986 107.0658 108.547 110.0853 106.8834 111.3494 105.4989 109.708 111.099 109.4222 109.6954 111.0891 109.6747 105.5414 109.5351 111.1909 109.7388 120.1142 121.0028 118.8807 117.2263 119.3163 123.4574 123.1883 113.3446 123.467 117.0586 122.3645 120.5769 120.8327 119.7852 119.3814 121.2949 116.4773 122.2279 124.7255 117.3546 117.9199 122.5339 118.3472 119.1188 122.9752 115.7373 121.2875 110.5305 111.9519 111.9615 107.6413 107.6599 106.868 121.9227 116.9031 121.1741 118.5402 120.8274 120.6324 118.1971 121.2308 120.5721 118.7728 119.0945 122.1327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 15 15 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 39 39 39 10 10 39 39 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 17 17 6 6 14 14 13 13 18 18 13 13 15 15 2 2 14 14 15 15 22 22 15 15 15 20 20 20 13 13 40 40 4 4 14 14 18 18 23 23 18 18 21 21 2 2 19 19 19 19 45 45 21 21 46 46 23 23 47 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 15 15 21 21 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 20 20 20 20 22 22 22 22 22 22 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 14 16 19 24 8 35 36 9 37 38 10 27 28 10 27 28 11 29 30 11 29 30 12 31 32 12 31 32 7 33 34 7 33 34 14 17 14 17 6 33 34 6 33 34 6 33 34 3 35 36 3 35 36 3 35 36 3 37 38 3 37 38 3 37 38 15 18 15 18 20 40 20 40 2 16 2 16 4 19 4 19 20 22 20 22 17 41 17 41 42 43 44 42 43 44 16 41 16 41 21 23 21 23 2 24 2 24 25 45 25 45 26 46 26 46 26 47 26 47 1 25 1 25 1 24 1 0.1157 179.9868 -0.0841 179.9224 -57.8131 -178.4423 63.4694 58.1253 -63.1062 178.7477 -73.6211 49.5261 167.1846 161.2394 -75.6134 42.0451 176.1876 56.5566 -62.6619 -57.2839 -176.9148 63.8667 -175.3763 63.6609 -55.4343 57.6805 -63.2823 177.6225 80.6708 -41.6197 -158.145 -98.2025 139.507 22.9817 -179.4845 1.0637 -0.5303 -179.9821 -173.6942 -49.8129 66.8571 61.1975 -174.9212 -58.2511 -54.6807 69.2006 -174.1294 57.9449 175.2252 -63.5042 178.1411 -64.5786 56.692 -64.2849 52.9955 174.2661 -58.6474 62.666 -175.8737 63.8474 -174.8392 -53.3789 -178.2623 -56.9489 64.5114 -179.3543 0.5824 0.1092 -179.9542 179.1547 -0.5159 -0.3038 -179.9744 179.9123 0.0541 -0.0215 -179.8797 -0.0948 179.9357 179.8377 -0.1318 -179.898 0.1166 -0.0273 179.9873 -0.1731 179.9162 179.8126 -0.0981 179.7688 -60.2414 59.749 -0.2161 119.7736 -120.2359 0.3441 -179.7459 -179.984 -0.074 -179.8025 0.1609 0.1685 -179.8682 -0.0432 179.95 179.9937 -0.0132 -179.9584 0.0215 0.0075 179.9874 -180.0006 -0.0169 0.0058 179.9895 0.0053 -179.9958 -179.9737 0.0252 179.9881 0.0078 0.0044 -179.9759 -179.9935 -0.0133 0.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.7441999999997 AuxInfo=1/0/N:22,20,25,23,17,10,7,8,9,11,12,24,16,26,19,13,21,14,18,15,1,6,5,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47ClSOO1NNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s3s8;s3s9;s6;s13;s2s14;s15;s13;s4s14;s18;s16s17;s2s19;s16;s19;s21;s23;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s17;s20;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.347671 0.000000 15.104847 11.336523 0.000000 6.605414 4.399681 8.699911 0.000000 12.384378 8.525854 2.857171 6.002131 0.000000 8.878631 5.231866 6.594523 2.573913 3.769391 0.000000 10.899068 7.169557 4.262056 4.587143 1.497040 2.489810 0.000000 12.980409 9.555445 2.448274 6.449899 1.500764 4.502366 2.472317 0.000000 13.134497 9.126962 2.450087 7.017961 1.500653 4.880094 2.470922 2.455261 0.000000 10.343897 6.581055 5.226430 3.915570 2.450966 1.477051 1.547174 3.182579 3.739363 0.000000 14.488165 10.892738 1.442033 7.940997 2.466264 5.865787 3.812683 1.537142 2.872034 4.448545 0.000000 14.623425 10.529020 1.441889 8.398007 2.465762 6.153874 3.811687 2.870007 1.537514 4.853119 2.394607 0.000000 8.333122 4.086247 7.421575 2.835023 4.568999 1.375618 3.298918 5.570301 5.430714 2.516587 6.857606 6.748210 0.000000 6.930600 2.785706 8.745412 2.354517 5.898171 2.447753 4.526631 6.829394 6.696970 3.829505 8.188159 8.081430 1.438857 0.000000 6.759305 1.755915 9.669636 3.640176 6.856643 3.699845 5.561772 7.942003 7.487607 4.945187 9.225993 8.848436 2.429014 1.410272 0.000000 7.937660 2.633612 9.537686 4.824842 6.827227 4.217052 5.716555 8.075745 7.303903 5.173335 9.213259 8.562856 2.842296 2.471933 1.389921 0.000000 9.334082 4.527222 7.222515 4.263353 4.494494 2.431645 3.525364 5.742118 5.137686 2.916054 6.820239 6.333501 1.432205 2.475910 2.776744 2.430587 0.000000 5.999887 3.166448 9.271237 1.234436 6.474882 2.881479 5.029195 7.153423 7.373274 4.350486 8.611232 8.790710 2.515526 1.463153 2.523456 3.815151 3.817925 0.000000 4.512157 2.749315 10.708088 2.324521 7.931459 4.370620 6.466599 8.590392 8.770781 5.839642 10.067123 10.218175 3.889640 2.580205 3.014339 4.403187 5.056029 1.489600 0.000000 9.160328 3.968122 8.343892 5.051866 5.719244 3.688711 4.797282 7.040377 6.165775 4.290725 8.056271 7.324827 2.442592 2.841607 2.404649 1.417057 1.374748 4.304563 5.251520 0.000000 3.982413 1.740392 11.608834 3.617855 8.799072 5.279191 7.349431 9.611315 9.529333 6.742184 11.051407 10.982538 4.481222 3.044017 2.794580 4.057525 5.368880 2.547735 1.393838 5.198848 0.000000 8.155234 2.900961 10.773953 6.155214 8.153099 5.709432 7.109191 9.461806 8.497356 6.625646 10.537823 9.704234 4.335028 3.842925 2.525945 1.492897 3.787016 5.047537 5.319199 2.517560 4.608713 0.000000 3.982920 4.044311 11.315441 2.699808 8.636287 5.174536 7.178359 9.093571 9.533652 6.584990 10.604053 10.974901 4.994678 3.835775 4.422958 5.812729 6.278740 2.479867 1.414007 6.605910 2.414237 6.720136 0.000000 2.689326 2.670757 12.954807 4.768537 10.162892 6.644920 8.699207 10.937359 10.873432 8.114592 12.397281 12.342884 5.883847 4.447046 4.095011 5.248406 6.749589 3.834109 2.444473 6.486222 1.403085 5.529252 2.811355 0.000000 2.695837 4.534295 12.675782 4.090484 10.006819 6.546715 8.539475 10.465535 10.864116 7.968737 11.981368 12.322877 6.275289 5.016026 5.343944 6.705399 7.490452 3.773381 2.439911 7.663494 2.795379 7.395211 1.390692 2.447013 0.000000 1.724470 3.966219 13.415820 4.921629 10.676890 7.155250 9.196126 11.291885 11.453214 8.621657 12.791564 12.931153 6.623441 5.235006 5.184189 6.442410 7.666500 4.275738 2.787692 7.586270 2.392784 6.860189 2.401254 1.391565 1.402246 0.000000 10.572678 7.322216 4.567842 4.286692 2.195267 2.765087 1.110242 2.622308 2.998905 2.197914 4.106816 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13.195471 8.844450 3.431442 7.166519 2.123129 4.925257 2.675892 3.393266 1.106609 3.994525 3.858113 2.172632 5.219316 6.502423 7.131881 6.771084 4.694996 7.354059 8.727481 5.579502 9.383872 7.874145 9.614643 10.745922 10.937349 11.428433 3.247377 2.295010 4.232403 3.751252 1.800608 0.000000 11.012462 6.906021 5.352451 4.610136 2.679398 2.132887 2.175346 3.430974 3.965902 1.106488 4.478899 4.890010 2.764778 4.182246 5.137141 5.135463 2.736793 4.907473 6.383567 4.068407 7.203586 6.537620 7.229237 8.602272 8.611090 9.197011 3.095438 2.549080 3.061891 4.192584 4.671425 4.018544 0.000000 10.700825 7.390649 5.298659 3.966956 2.833608 2.076508 2.193801 2.894206 4.269701 1.104509 4.223952 5.247833 3.352191 4.518963 5.786003 6.170619 3.968767 4.714042 6.160404 5.357474 7.253496 7.666266 6.683972 8.575359 8.080814 8.908556 2.513201 3.089711 2.208764 3.335247 4.645960 4.679118 1.775986 0.000000 15.224170 11.838679 2.061290 8.488738 3.443249 6.576000 4.655256 2.191035 3.846640 5.187841 1.102530 3.331942 7.662159 8.996470 10.121986 10.169548 7.722772 9.301577 10.739317 9.018737 11.831654 11.543142 11.164382 13.157475 12.540057 13.453382 4.831563 5.510280 2.544286 2.484913 4.081626 4.889115 5.287731 4.749512 0.000000 14.918252 11.037798 2.122452 8.208065 2.755301 5.959888 4.111006 2.176350 3.283708 4.496445 1.111477 2.681367 6.844034 8.273133 9.248082 9.097894 6.633650 8.825304 10.310895 7.840405 11.267260 10.389853 10.935857 12.648848 12.337161 13.109602 4.695299 4.792543 2.471683 3.099049 3.992278 4.082201 4.244451 4.310618 1.810234 0.000000 15.132618 10.740636 2.122822 8.731963 2.747872 6.305884 4.097257 3.277092 2.177317 4.999202 2.678041 1.111494 6.807433 8.237686 8.938549 8.506019 6.216340 9.070905 10.531648 7.166226 11.274243 9.605239 11.368112 12.676027 12.746718 13.326468 4.804418 4.219220 4.068999 3.993718 3.096441 2.485974 4.682167 5.338792 3.666375 2.472835 0.000000 15.584214 11.386604 2.062619 9.328928 3.443125 7.103079 4.646306 3.851955 2.191683 5.913448 3.332155 1.102529 7.618718 8.953611 9.659742 9.289235 7.132355 9.698124 11.101664 8.042066 11.854599 10.361801 11.872513 13.212920 13.215632 13.815253 5.018571 4.677963 4.889778 4.097827 2.482703 2.555719 5.878658 6.258423 4.112213 3.667551 1.810730 0.000000 8.363401 5.326745 7.240796 1.666934 4.485551 1.042554 3.165447 4.921171 5.631160 2.198097 6.387696 6.940047 2.031690 2.548345 3.972576 4.786661 3.338698 2.380597 3.809844 4.489202 4.952750 6.286342 4.384418 6.244370 5.786938 6.563682 3.095444 3.500853 4.458940 5.052898 5.793479 5.719081 3.011682 2.372737 6.953116 6.563992 7.112015 7.808927 0.000000 10.558238 5.729930 6.392328 4.966201 3.699350 2.690487 2.968135 4.953735 4.403251 2.606083 5.923394 5.471073 2.187403 3.488639 3.908021 3.447753 1.092688 4.718336 6.058605 2.155850 6.502003 4.705899 7.210386 7.911679 8.497998 8.778034 3.881170 2.427629 4.926060 5.609295 5.112045 3.896238 2.127574 3.652637 6.896219 5.685922 5.192751 6.225376 3.715296 0.000000 10.300912 4.885672 8.526301 6.181352 6.008131 4.595444 5.259177 7.358248 6.384263 4.980356 8.243460 7.392004 3.444967 3.951632 3.410083 2.165900 2.156239 5.421648 6.361429 1.096602 6.252874 2.732186 7.734722 7.522763 8.796820 8.676229 6.031240 4.447344 7.391213 7.970290 7.039421 5.584567 4.529897 6.017692 9.264045 7.944981 7.024954 7.941309 5.452621 2.467836 0.000000 9.506175 4.080004 10.798044 7.095176 8.229026 6.241118 7.315050 9.568412 8.553190 6.978082 10.539235 9.632876 4.892363 4.679846 3.471931 2.166065 4.029688 6.009983 6.443345 2.632235 5.819520 1.102820 7.865567 6.797619 8.626310 8.131631 7.918426 6.464493 9.568270 10.087824 9.086493 7.702237 6.661102 7.976287 11.547038 10.278769 9.313757 10.103678 6.875480 4.683945 2.347921 0.000000 8.087320 2.892750 11.731954 6.566873 8.982589 6.292616 7.901518 10.189391 9.527165 7.292868 11.292453 10.700404 4.939382 4.282262 2.915227 2.187479 4.513248 5.363117 5.474277 3.290780 4.640334 1.107558 6.845789 5.457585 7.438993 6.812695 8.399767 7.201920 10.023426 10.666321 10.011895 8.801767 7.072023 8.163633 12.226039 11.051664 10.422551 11.279870 6.710496 5.393587 3.503952 1.784160 0.000000 8.080664 2.887797 11.389198 6.565846 8.705209 6.296548 7.577193 9.991812 9.025585 7.295038 11.132566 10.280615 4.939376 4.280332 2.912221 2.187573 4.513853 5.360695 5.469907 3.293521 4.635013 1.107526 6.840989 5.451437 7.433356 6.806552 7.948564 6.734225 9.992708 10.337815 9.366202 8.222970 7.241156 8.253625 12.094227 11.030622 10.138925 10.728905 6.713515 5.395366 3.509247 1.784346 1.779092 0.000000 4.974141 4.990974 10.907933 2.310299 8.291463 4.863112 6.910140 8.562291 9.288626 6.140420 10.072038 10.687262 5.016070 4.098123 5.005293 6.395717 6.397220 2.628949 2.153568 6.953087 3.412034 7.496429 1.093815 3.915541 2.179922 3.422395 6.477311 7.088879 8.058238 8.402121 9.191931 9.334868 6.900239 6.112249 10.464633 10.369437 10.979473 11.464365 3.944245 7.184822 8.049676 8.468350 7.574612 7.570422 0.000000 2.908906 2.847478 13.926205 5.833192 11.056142 7.493833 9.615997 11.879022 11.774008 8.945314 13.323954 13.228332 6.631620 5.168920 4.559214 5.566644 7.344683 4.764415 3.464147 6.889148 2.190617 5.591098 3.916093 1.093929 3.452574 2.173147 9.523250 9.229511 11.559040 11.941863 11.845249 11.351279 9.318628 9.439946 14.012588 13.420597 13.317336 13.859771 7.142229 8.433575 7.730703 6.674415 5.248495 5.241942 5.009470 0.000000 2.927189 5.727406 13.397928 4.766118 10.773082 7.286924 9.359598 11.080510 11.700106 8.626121 12.596822 13.137035 7.205529 6.014456 6.478023 7.881275 8.483781 4.671989 3.465761 8.754670 3.924327 8.640828 2.179864 3.449401 1.093032 2.182899 8.902282 9.432568 10.590775 10.876480 11.552970 11.673621 9.336988 8.639616 12.979264 12.902713 13.440258 13.868634 6.429943 9.390247 9.824631 9.714674 8.525086 8.519355 2.535534 4.348687 0.000000 0.3816515 0.0620726 0.0547355 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= 289 289 289 289 289 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21321 NPrTT= 106637 LenC2= 16300 LenP2D= 49112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.11D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1890.78246992188 -1890.37504480467 0.407425117215 -1890.83507584410 -0.460031039434 -1891.16113058684 -0.326054742734 -1891.23254866248 -0.071418075649 -1891.25238204822 -0.019833385733 -1891.25465143968 -0.002269391466 -1891.25492981681 -0.000278377130 -1891.25498628197 -0.000056465160 -1891.25499147471 -0.000005192733 -1891.25498381462 0.000007660090 -1891.25499528320 -0.000011468581 -1891.25499260176 0.000002681432 -1891.25499568675 -0.000003084988 -1891.25499579781 -0.000000111058 -1891.25499579918 -0.000000001373 -1891.25499579930 -0.000000000111 -1891.25499579924 0.000000000053 -1891.25499580 18 1.884989632128e+03 -9.400592886786e+03 3.146673302660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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. 4.18032926e-01 -5.40280143e-01 -2.28292213e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 16 8 8 7 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 -0.043355011 0.010629464 -0.002855642 -0.026259287 -0.026659799 -0.017989802 0.014922751 0.010703847 -0.005729000 0.044437652 0.055132787 0.035122830 -0.003492289 0.014170328 -0.013739899 0.015212201 0.010006137 0.009283034 0.006181197 -0.012990766 0.004961833 -0.001037866 -0.009832608 0.008647368 0.000672221 -0.010996336 0.003259798 -0.009158056 -0.003245695 0.002512885 0.001682262 0.009356356 0.005220070 0.001014855 0.001047446 -0.011335886 0.009973127 0.000863244 0.003912360 0.000658604 0.003904308 0.002280955 0.004552995 0.002956618 0.001734220 0.016938673 -0.016196763 -0.004712707 0.012538087 0.014465248 0.009354897 -0.034416105 -0.039813431 -0.025566132 0.009962645 0.006162240 0.004896687 -0.011945902 -0.006969089 -0.006086208 -0.004582513 0.005568929 0.002003528 -0.005489584 -0.009274187 -0.005626361 0.005833214 0.006192414 0.004050597 -0.004053379 -0.000222459 -0.000794879 0.002284264 0.007115428 0.003906944 0.020911657 -0.006949048 0.000473683 0.001496240 0.003277759 0.001180795 0.003170925 -0.000888482 0.004253518 0.001879073 -0.000269886 -0.001774945 -0.000269754 0.001503462 -0.004193765 0.000366078 0.004034739 0.000351793 0.001091901 0.001458230 0.001794274 -0.001020509 0.008772387 -0.001740265 -0.001931357 -0.001183062 -0.004640798 -0.004247580 -0.000648338 0.006174506 -0.003453814 -0.002460351 0.005006731 -0.003541573 -0.005524802 -0.000375824 -0.004366580 -0.005626765 -0.002623981 -0.007733612 -0.011606571 -0.006002388 0.001157325 -0.000945806 -0.000701896 0.000605362 -0.002031422 -0.000932882 0.004266565 -0.001198934 0.000150829 -0.004726131 -0.000751560 0.001071302 -0.004097979 0.001107533 -0.002595975 -0.000263603 -0.002992466 -0.001524898 -0.000850555 -0.001127928 -0.000751123 -0.001516834 0.001977654 0.000689820 0.055132787 0.011500820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1891.27862188664 -1891.27864926468 -0.000027378043 -1891.27864958133 -0.000000316651 -1891.27870641396 -0.000056832630 -1891.27871487360 -0.000008459643 -1891.27871128077 0.000003592832 -1891.27871527270 -0.000003991926 -1891.27871540518 -0.000000132479 -1891.27871540651 -0.000000001337 -1891.27871540674 -0.000000000226 -1891.27871540672 0.000000000024 -1891.27871541 11 1.883811319576e+03 -9.333142975217e+03 3.113538726719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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. (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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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97469 1.01020 1.08978 0.92763 1.78296 1.80197 1.80252 0.22881 0.22738 0.22770 0.67194 0.91342 0.91629 0.58255 0.94385 0.97313 0.74106 1.22730 0.97872 1.00556 1.08584 0.88523 1.79279 1.79632 1.80622 0.21117 0.21074 0.20953 0.63453 0.67842 0.80051 0.41946 0.51463 0.80785 1.13243 0.85935 0.95029 0.90141 1.19709 1.20280 1.00053 0.41760 0.38095 0.20275 1.13247 0.85926 0.96059 0.89141 1.22063 1.12455 1.03885 0.38677 0.35477 0.37889 1.15941 0.83089 0.83063 0.75529 0.89733 1.15376 0.95490 0.07090 0.32405 0.11779 1.15911 0.83112 0.81786 0.75246 0.95917 1.04424 1.11274 0.11197 0.21753 0.38209 1.17435 0.81417 0.73439 0.62390 0.78836 0.93587 0.90172 0.02218 0.23246 0.11372 1.17432 0.81420 0.73362 0.61231 0.87838 0.86415 0.89544 0.05487 0.14719 0.15282 1.17433 0.81419 0.73421 0.60749 0.87548 0.94020 0.81795 0.06941 0.20860 0.10640 1.17430 0.81422 0.73062 0.65398 0.77214 0.96028 0.90794 0.06897 0.23476 0.13667 1.17441 0.81415 0.74416 0.61604 0.86082 0.96316 0.76311 0.10067 0.19691 0.08970 1.17441 0.81414 0.74435 0.61354 0.86599 0.84300 0.87741 0.10304 0.13064 0.14876 1.17441 0.81387 0.76418 0.36619 0.89686 0.87368 0.78994 -0.11583 -0.00602 0.13337 1.17422 0.81383 0.73565 0.49275 0.88563 0.88732 0.86010 -0.20771 -0.05106 0.15410 1.17441 0.81369 0.73227 0.80430 0.81196 0.92154 0.83459 0.02043 0.12378 0.23923 1.17431 0.81397 0.74707 0.38061 0.90301 0.87241 0.82984 -0.14635 -0.16117 0.12672 1.17427 0.81408 0.74434 0.52736 0.93605 0.88135 0.83310 0.16130 0.08912 0.24535 1.17452 0.81364 0.77683 0.39560 0.89803 0.85246 0.74616 -0.00109 0.07319 0.16669 1.17431 0.81379 0.74942 0.45265 0.90263 0.89152 0.82569 -0.13973 -0.19472 0.09995 1.17442 0.81396 0.75511 0.56574 0.91503 0.90555 0.78148 0.08767 0.21414 0.23672 1.17439 0.81375 0.73786 0.73835 0.93308 0.83865 0.81064 0.01060 0.03788 0.20228 1.17418 0.81430 0.72074 0.73747 0.92404 0.89488 0.91610 0.23354 0.19764 0.21443 1.17440 0.81398 0.75689 0.55726 0.93601 0.89402 0.77485 0.06969 0.14631 0.21008 1.17431 0.81402 0.74631 0.54108 0.91275 0.89537 0.82698 0.10124 0.07851 0.20060 1.17436 0.81407 0.75027 0.54056 0.90765 0.91009 0.80636 -0.01649 0.15653 0.19745 1.17453 0.81394 0.75316 0.65211 0.76391 0.91913 0.84315 -0.03808 0.02804 0.19119 0.51068 0.29287 0.51630 0.24888 0.51588 0.27882 0.50883 0.29673 0.50948 0.29520 0.51391 0.27474 0.51208 0.26300 0.51690 0.24782 0.51563 0.26826 0.51201 0.29542 0.51202 0.29587 0.51566 0.26910 0.45992 0.17203 0.51632 0.23685 0.51635 0.24963 0.51174 0.25632 0.50665 0.25236 0.50672 0.25295 0.50700 0.19817 0.50923 0.21845 0.51089 0.22700 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 Cl S O O N 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 -0.042681 0.194117 -0.245197 -0.348201 -0.094950 -0.388282 -0.341123 -0.327307 -0.348269 -0.453885 -0.323120 -0.315286 0.309333 0.255184 -0.476199 0.459583 -0.406326 0.103967 0.424477 -0.449806 -0.297474 -0.827318 -0.333478 -0.291167 -0.240855 -0.101072 0.196452 0.234815 0.205308 0.194440 0.195316 0.211349 0.224911 0.235278 0.216105 0.192567 0.192118 0.215244 0.368058 0.246832 0.234013 0.231935 0.240993 0.240329 0.294832 0.272325 0.262113 0.00000 3.85608269e-01 -7.72295134e-01 -2.59694351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9801 -1.9630 -0.6601 2.2912 -190.9838 -159.2953 -164.9939 -0.7598 4.2413 8.1062 -19.2261 12.4623 6.7638 -0.7598 4.2413 8.1062 38.8430 -22.0270 -34.7452 51.7234 -74.3306 1.2885 98.4518 0.4259 -16.1463 4.3901 -23457.8344 -2839.3017 -936.7321 223.6935 481.1156 351.1301 -399.4206 220.8521 -510.8207 -3865.4736 -3350.6906 -634.2896 24.2574 54.9629 147.3284 0 -1891.2787154 9.373E-9 1.787E-5 -14.2941515,9.2654439,5.0287077,-0.564906,3.1533236,6.0267853 C01 [X(C20H21Cl1N2O2S1)] 0.3856083 -0.7722951 -0.2596944 @ -0.000010985 0.000000137 -0.000005055 -0.000013797 -0.000034021 -0.000025510 -0.000013515 0.000009512 -0.000004103 -0.000035199 -0.000014482 -0.000019097 0.000007557 -0.000050410 0.000013528 -0.000060520 -0.000013027 0.000064260 -0.000025711 0.000034134 0.000005847 0.000014166 0.000020852 0.000019764 -0.000012953 0.000022936 0.000007932 0.000025973 0.000025619 -0.000036173 -0.000002228 0.000003520 -0.000006860 0.000008462 0.000004129 0.000001939 -0.000006797 -0.000000490 -0.000044700 0.000002215 -0.000033815 -0.000009728 0.000037782 0.000047290 0.000027953 0.000031672 -0.000006612 -0.000002128 0.000007093 0.000021196 0.000018262 0.000010950 0.000030244 0.000020102 0.000015312 -0.000025167 -0.000018430 -0.000029087 -0.000013566 -0.000010836 -0.000023438 0.000059020 0.000024890 -0.000008787 -0.000016527 -0.000010807 -0.000015797 -0.000009344 -0.000004205 0.000006804 -0.000000588 0.000000185 -0.000002962 0.000005439 -0.000001314 0.000029131 -0.000010271 -0.000004006 -0.000003483 0.000001329 -0.000005058 0.000014235 -0.000010749 -0.000000506 0.000009311 -0.000000221 -0.000007630 0.000004339 -0.000002344 0.000003726 -0.000003793 -0.000000072 0.000001455 0.000001671 0.000003870 0.000000993 -0.000000275 -0.000012138 0.000013706 -0.000012354 -0.000006313 -0.000007280 0.000004662 -0.000005103 0.000009950 0.000001762 -0.000003916 0.000003497 -0.000002845 -0.000004416 0.000006604 0.000007728 -0.000003791 0.000010766 0.000031735 -0.000015876 -0.000017187 -0.000008488 -0.000011279 -0.000005638 0.000004509 0.000004242 -0.000000233 -0.000002263 0.000005542 -0.000000542 0.000006633 0.000006882 -0.000002662 0.000007467 0.000001953 -0.000000662 0.000001740 0.000002688 -0.000000149 0.000001219 -0.000001333 -0.000002928 0.000001155 -0.000004663 -0.000001933 367.7441999999997 AuxInfo=1/0/N:22,20,25,23,17,10,7,8,9,11,12,24,16,26,19,13,21,14,18,15,1,6,5,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47ClSOO1NNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s3s8;s3s9;s6;s13;s2s14;s15;s13;s4s14;s18;s16s17;s2s19;s16;s19;s21;s23;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s17;s20;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000228002 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H21ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.7441999999997 0 1 AuxInfo=1/0/N:22,20,25,23,17,10,7,8,9,11,12,24,16,26,19,13,21,14,18,15,1,6,5,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47ClSOO1NNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s3s8;s3s9;s6;s13;s2s14;s15;s13;s4s14;s18;s16s17;s2s19;s16;s19;s21;s23;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s17;s20;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7682.inp" -scrdir="/scratch/" chk=000228002-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 000228002 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 35 32 16 16 14 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 34.9688527 31.9720718 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 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 3 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 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 (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| 0.000206 0.000048 0.073360 0.025095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.926992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2444.5141685720 318 732 318 102 102 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 47 47 47 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 0 367.7441999999997 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7.984075 2.479768 5.883912 3.822623 1.537685 2.865966 4.461329 0.000000 14.916586 10.757102 1.472670 8.512613 2.478029 6.230276 3.814264 2.867843 1.537111 4.959833 2.404298 0.000000 8.504478 4.208567 7.509073 2.868999 4.598413 1.377083 3.306187 5.546271 5.514394 2.518555 6.860784 6.831026 0.000000 7.081432 2.879118 8.884145 2.415840 5.977613 2.465430 4.601378 6.864209 6.833758 3.848013 8.241023 8.212097 1.467637 0.000000 6.934797 1.828298 9.826807 3.737843 6.941819 3.746103 5.634294 7.986465 7.643644 4.999121 9.288589 8.994787 2.480593 1.438106 0.000000 8.154006 2.720258 9.669706 4.929450 6.879101 4.270121 5.743828 8.085720 7.437126 5.241017 9.243884 8.684206 2.893113 2.513860 1.416081 0.000000 9.515874 4.638986 7.296041 4.295233 4.489517 2.441886 3.470626 5.681696 5.210360 2.949457 6.795146 6.405742 1.428346 2.493813 2.815594 2.469645 0.000000 6.133472 3.263625 9.418047 1.299727 6.574006 2.879906 5.144306 7.214291 7.518383 4.337395 8.680997 8.929254 2.535502 1.470280 2.561503 3.869974 3.833266 0.000000 4.643878 2.838970 10.865856 2.375846 8.037758 4.371753 6.590668 8.661936 8.929213 5.827577 10.144869 10.368467 3.920277 2.593771 3.059453 4.475329 5.087168 1.492035 0.000000 9.351253 4.051419 8.443594 5.108343 5.732756 3.716826 4.767253 7.004530 6.266828 4.347491 8.050702 7.420198 2.458025 2.855032 2.417475 1.418313 1.398101 4.325075 5.288982 0.000000 4.098992 1.806020 11.805873 3.703115 8.933357 5.321057 7.491903 9.709352 9.727490 6.779386 11.159388 11.171777 4.549574 3.084826 2.852659 4.151298 5.440161 2.578161 1.417917 5.268512 0.000000 8.408251 2.979323 10.921682 6.292511 8.216598 5.786971 7.149601 9.487089 8.647291 6.719164 10.580558 9.838722 4.410072 3.909577 2.570508 1.517234 3.851036 5.131241 5.425703 2.550087 4.732546 0.000000 4.093331 4.136443 11.470795 2.728240 8.749969 5.169859 7.320069 9.177791 9.689542 6.556098 10.688491 11.123614 5.025887 3.858468 4.479112 5.895102 6.311022 2.492182 1.425062 6.650115 2.435887 6.839451 0.000000 2.780108 2.738308 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9.615997 11.879022 11.774008 8.945315 13.323953 13.228332 6.631621 5.168921 4.559214 5.566644 7.344683 4.764415 3.464147 6.889149 2.190617 5.591098 3.916093 1.093929 3.452574 2.173147 9.523250 9.229511 11.559040 11.941864 11.845248 11.351280 9.318628 9.439946 14.012589 13.420597 13.317336 13.859771 7.142230 8.433575 7.730703 6.674415 5.248495 5.241943 5.009470 0.000000 2.927190 5.727406 13.397928 4.766118 10.773082 7.286924 9.359598 11.080509 11.700105 8.626121 12.596821 13.137034 7.205529 6.014455 6.478023 7.881275 8.483781 4.671989 3.465760 8.754670 3.924327 8.640828 2.179864 3.449401 1.093032 2.182900 8.902281 9.432568 10.590775 10.876480 11.552970 11.673621 9.336987 8.639616 12.979264 12.902713 13.440258 13.868633 6.429943 9.390247 9.824631 9.714674 8.525086 8.519356 2.535534 4.348687 0.000000 C20H21ClN2O2S 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 0 367.7441999999997 AuxInfo=1/0/N:22,20,25,23,17,10,7,8,9,11,12,24,16,26,19,13,21,14,18,15,1,6,5,4,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:47ClSOO1NNCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s3s8;s3s9;s6;s13;s2s14;s15;s13;s4s14;s18;s16s17;s2s19;s16;s19;s21;s23;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s17;s20;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3816515 0.0620726 0.0547355 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= 21321 NPrTT= 106637 LenC2= 16300 LenP2D= 49112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.11D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1890.82137246671 -1890.13333861942 0.688033847284 -1890.78665802177 -0.653319402347 -1891.21230846715 -0.425650445375 -1891.24084307195 -0.028534604808 -1891.27553086817 -0.034687796215 -1891.27818509145 -0.002654223286 -1891.27857499672 -0.000389905265 -1891.27872526284 -0.000150266121 -1891.27873046958 -0.000005206742 -1891.27874406397 -0.000013594384 -1891.27875411314 -0.000010049176 -1891.27875054088 0.000003572262 -1891.27875482867 -0.000004287791 -1891.27875497419 -0.000000145521 -1891.27875497857 -0.000000004376 -1891.27875497914 -0.000000000567 -1891.27875497919 -0.000000000057 -1891.27875497923 -0.000000000040 -1891.27875498 19 1.883810887102e+03 -9.333142131173e+03 3.113538320520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 402653184 MDV= 402444911 LenX= 402444911 LenY= 402343346 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652392 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= 640000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 1.22D+03 1.85D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.43D+02 1.71D+00. 141 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.32D+00 1.15D-01. 141 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.33D-03 4.01D-03. 100 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 3.66D-07 3.66D-05. 16 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 4.65D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 6.54D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 682 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.114 31.125 298.216 -25.877 10.334 141.713 768.677 20.119 651.934 -71.118 33.631 235.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8318.100S Sun Jan 7 06:35:54 2018 -100.71377 -88.12527 -18.76073 -18.74946 -14.01351 -14.00127 -9.99276 -9.98414 -9.96983 -9.96625 -9.96000 -9.94228 -9.94181 -9.93895 -9.93792 -9.93687 -9.93458 -9.92985 -9.92848 -9.92697 -9.92684 -9.92617 -9.92208 -9.91978 -9.90758 -9.90070 -9.19278 -7.72723 -7.01856 -7.00489 -7.00436 -5.75003 -5.74451 -5.73748 -0.94330 -0.93449 -0.86550 -0.84447 -0.83012 -0.80397 -0.78004 -0.74346 -0.72124 -0.70810 -0.70234 -0.69203 -0.68152 -0.66711 -0.63558 -0.61089 -0.59716 -0.59054 -0.57946 -0.56147 -0.55824 -0.52543 -0.50985 -0.50747 -0.48895 -0.47545 -0.45967 -0.45006 -0.44335 -0.43260 -0.42524 -0.42317 -0.41978 -0.41239 -0.41094 -0.40514 -0.39721 -0.39238 -0.38783 -0.37822 -0.37767 -0.37238 -0.36572 -0.35988 -0.35660 -0.35244 -0.34929 -0.34609 -0.33930 -0.33682 -0.32854 -0.32105 -0.31983 -0.31813 -0.31309 -0.30281 -0.30046 -0.28486 -0.27850 -0.26661 -0.25876 -0.24627 -0.23479 -0.21294 -0.21188 -0.20549 -0.17868 -0.17503 -0.10417 -0.06476 -0.05486 -0.02886 -0.02702 -0.00580 0.00612 0.02573 0.04566 0.07084 0.07621 0.08138 0.08921 0.09600 0.09872 0.10116 0.11174 0.11367 0.11746 0.12064 0.12616 0.12779 0.13333 0.13515 0.13740 0.14359 0.14792 0.14976 0.15490 0.16029 0.16316 0.16881 0.17085 0.17582 0.18059 0.18706 0.19082 0.19225 0.19294 0.19840 0.20379 0.21056 0.21346 0.22079 0.22367 0.22894 0.23182 0.24123 0.24333 0.25151 0.25254 0.25805 0.26774 0.27838 0.28100 0.28242 0.29151 0.29581 0.30055 0.30902 0.31112 0.31427 0.31834 0.31940 0.32311 0.32662 0.33165 0.33765 0.33961 0.34269 0.35265 0.35671 0.36009 0.36260 0.36706 0.37076 0.37259 0.37919 0.38108 0.38506 0.38866 0.39875 0.39914 0.40248 0.40361 0.40684 0.41521 0.41851 0.43274 0.43766 0.44669 0.46188 0.46685 0.47184 0.47730 0.48328 0.48751 0.49182 0.50310 0.50489 0.51572 0.51732 0.53503 0.55072 0.56354 0.57418 0.58188 0.59132 0.59911 0.61545 0.62460 0.62629 0.62917 0.63557 0.65577 0.66019 0.67490 0.68200 0.69864 0.70879 0.72581 0.74318 0.75247 0.76327 0.77991 0.80114 0.81942 0.82332 0.83772 0.84332 0.85836 0.87572 0.88096 0.88985 0.90103 0.90589 0.92373 0.92499 0.93504 0.94699 0.95994 0.96750 0.97069 0.97158 0.99057 0.99691 1.00809 1.02947 1.04125 1.05253 1.05938 1.06613 1.07075 1.07257 1.09773 1.10144 1.10722 1.11214 1.11998 1.13280 1.14338 1.15190 1.18382 1.18813 1.19159 1.19892 1.21238 1.22830 1.24967 1.25181 1.28024 1.29251 1.32734 1.33743 1.37544 1.43318 1.46232 1.48345 1.51495 1.57570 1.70346 1.72335 5.10166 5.17065 5.34589 5.86454 5.89838 5.90006 7.57262 8.80585 22.24953 22.41820 22.45905 22.50726 22.53831 22.54994 22.55752 22.57043 22.57798 22.59465 22.63094 22.63446 22.64144 22.64705 22.68199 22.69415 22.69688 22.73702 22.76921 22.79971 31.52754 31.54903 41.52062 41.56566 191.85663 217.70823 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 Cl S O O N 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 -0.042729 0.194080 -0.245178 -0.348152 -0.094951 -0.388282 -0.341155 -0.327419 -0.348235 -0.453759 -0.323081 -0.315388 0.309315 0.255096 -0.476094 0.459411 -0.406238 0.103861 0.424367 -0.449809 -0.297275 -0.827399 -0.333460 -0.291218 -0.240876 -0.100967 0.196436 0.234828 0.205336 0.194467 0.195359 0.211335 0.224892 0.235249 0.216088 0.192571 0.192165 0.215256 0.368044 0.246849 0.234020 0.231970 0.241008 0.240346 0.294850 0.272330 0.262132 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C -0.042729 0.194080 -0.245178 -0.348152 -0.094951 -0.020238 0.090110 0.072384 0.058460 0.006381 0.085579 0.092033 0.309315 0.255096 -0.476094 0.459411 -0.159389 0.103861 0.424367 -0.215789 -0.297275 -0.114075 -0.038610 -0.018887 0.021256 -0.100967 0.00000 4.27848149e-01 7.91823464e-01 -5.43704516e-02 4.46113645e+02 3.11251540e+01 2.98216176e+02 -2.58771029e+01 1.03340726e+01 1.41713475e+02 -3.1865 -0.0027 -0.0021 -0.0010 3.8506 5.5728 13.6717 18.9121 34.5694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5495 18.8081 34.1424 42.4892 60.9909 76.7239 102.0777 103.6220 118.2314 130.0936 151.4498 168.2915 177.2620 212.2429 233.1506 236.5386 245.3728 260.9358 274.6208 287.2019 315.7982 334.9048 349.8069 376.6219 382.7642 400.0382 408.4522 421.4084 432.4320 433.5714 442.7059 467.2681 483.9531 497.8806 503.8505 540.3828 582.5281 590.7606 601.3622 626.1900 663.1932 664.7411 712.0306 729.0292 762.0201 770.3276 782.1718 794.5486 810.2355 814.2826 838.5286 841.4670 844.9053 856.3490 865.4706 870.4957 899.7217 948.9793 956.1145 994.0251 997.5193 1018.1419 1026.4444 1030.3851 1044.4990 1053.1363 1055.6769 1066.8139 1083.9703 1084.6986 1094.0501 1111.7418 1129.2121 1133.8125 1146.4238 1162.0855 1178.2396 1191.2809 1221.7439 1241.0690 1249.9387 1255.6286 1271.4462 1283.4309 1292.3388 1295.2084 1311.7910 1324.7111 1332.9904 1346.7607 1351.2246 1362.5949 1369.6770 1372.0760 1374.0088 1388.7852 1395.1072 1402.7687 1409.4427 1442.8972 1446.9155 1451.1831 1453.4150 1458.2427 1467.0331 1470.5895 1474.4710 1491.2528 1500.3245 1538.1710 1563.5299 1588.3895 1593.1297 1620.1044 2864.3848 2866.9671 2881.0230 2954.6948 2958.3998 2965.5268 2996.2717 3025.2689 3028.6083 3036.4525 3036.8935 3062.9386 3081.1223 3084.3628 3085.4564 3126.6766 3158.4274 3160.4167 3161.8862 3171.2502 3180.2614 5.1071 6.7352 3.7164 7.1952 5.1641 4.6207 3.7011 8.5546 4.8689 6.1955 1.1578 4.2941 4.8107 3.6225 3.7808 1.8446 3.7721 3.8362 6.1968 5.3520 2.3941 4.9471 4.9132 3.1710 4.6175 3.6178 3.6255 10.1457 3.5033 7.0668 5.8637 2.8037 4.4623 5.4010 6.4790 5.3664 4.1663 3.5808 3.5966 2.8930 6.1487 4.5666 4.5102 4.0916 7.1872 4.0284 2.8477 1.4458 3.5255 1.7148 2.4184 2.6746 1.6115 4.6644 1.4259 1.1309 2.3517 1.3442 2.9697 1.3425 2.9439 1.9097 2.4748 3.1031 1.4891 1.9768 3.1114 2.0405 3.3012 3.7483 3.2921 2.3325 1.8582 2.4276 2.0226 2.7121 1.5010 1.0659 1.2087 1.4687 2.3630 1.3335 1.2975 2.2069 1.2236 1.3052 1.6367 1.8129 1.2825 1.4429 2.7089 1.5736 3.3861 1.3134 4.4167 1.4202 6.8879 1.4641 2.5530 1.0821 1.0804 1.0964 2.6372 1.0971 1.0438 1.3357 1.0987 1.3335 2.2922 3.0492 7.7855 5.6879 2.4330 7.5200 1.0705 1.0700 1.0691 1.0665 1.0665 1.0383 1.0606 1.0903 1.0888 1.0974 1.0897 1.1022 1.0962 1.0979 1.0972 1.0894 1.0835 1.0924 1.0887 1.0936 1.0972 0.0006 0.0014 0.0026 0.0077 0.0113 0.0160 0.0227 0.0541 0.0401 0.0618 0.0156 0.0717 0.0891 0.0961 0.1211 0.0608 0.1338 0.1539 0.2754 0.2601 0.1407 0.3269 0.3542 0.2650 0.3986 0.3411 0.3564 1.0615 0.3860 0.7827 0.6771 0.3607 0.6158 0.7888 0.9691 0.9233 0.8330 0.7363 0.7663 0.6684 1.5933 1.1889 1.3472 1.2812 2.4589 1.4084 1.0265 0.5378 1.3636 0.6699 1.0019 1.1158 0.6778 2.0153 0.6293 0.5049 1.1216 0.7132 1.5995 0.7815 1.7259 1.1664 1.5363 1.9411 0.9572 1.2917 2.0430 1.3682 2.2854 2.5984 2.3217 1.6986 1.3960 1.8387 1.5662 2.1579 1.2277 0.8912 1.0630 1.3329 2.1752 1.2387 1.2358 2.1418 1.2041 1.2901 1.6594 1.8745 1.3427 1.5420 2.9140 1.7214 3.7427 1.4568 4.9127 1.6139 7.8987 1.6974 2.9881 1.3274 1.3327 1.3604 3.2823 1.3746 1.3236 1.7019 1.4073 1.7472 3.0399 4.2506 11.2138 8.4550 3.6382 11.6293 5.1749 5.1820 5.2281 5.4855 5.4997 5.3800 5.6102 5.8790 5.8840 5.9616 5.9215 6.0921 6.1313 6.1540 6.1541 6.2749 6.3683 6.4288 6.4130 6.4797 6.5384 0.2216 0.0410 0.0263 0.7216 0.1177 0.7057 1.6807 1.2218 0.4211 0.8696 0.2399 0.0195 0.1512 6.5613 6.2943 1.8988 1.2429 0.5565 0.5998 1.5983 13.0351 2.7624 8.5272 3.7359 2.9138 1.0867 6.9597 7.6711 4.0986 2.3831 5.1366 1.1046 9.4262 2.5247 16.7873 5.2006 8.2318 8.1711 5.2532 19.3750 1.3898 2.4860 3.0214 1.9022 39.2452 9.1392 0.5097 3.5588 29.4003 61.6139 5.0059 14.7849 31.4683 33.1481 13.3449 81.5193 14.6250 0.1002 22.6323 1.8765 25.1418 17.9144 11.1915 11.7334 5.6832 19.4434 13.6617 3.7106 22.1138 54.9470 51.5634 6.1457 66.3742 45.6507 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