Gaussian 09 GINC-KIMIK2072 CBGUSER 000208701 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 339.7340999999997 0 1 AuxInfo=1/0/N:13,23,24,18,21,22,19,7,8,9,10,11,16,14,20,12,6,17,15,1,4,5,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,18.3,19.3,22.4,23.1/rA:45ClSO1NN4CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s12;s2s14;s14;s15;s1s16;s17;s19s20;s18;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s16;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30600.inp" -scrdir="/scratch/" chk=000208701.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 000208701 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 35 32 16 14 14 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 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 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 2 2 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 20 15 17 5 6 7 8 9 10 13 11 12 25 9 26 27 10 28 29 30 31 32 33 14 34 35 15 16 36 37 38 17 18 19 20 39 21 23 40 22 41 22 24 42 43 24 44 45 1.7252 1.7507 1.7565 1.2974 1.5032 1.5031 1.5035 1.5406 1.5403 1.5289 1.5503 1.5176 1.1277 1.5359 1.1163 1.1101 1.5357 1.1112 1.116 1.1083 1.1095 1.1098 1.1085 1.5 1.1111 1.1148 1.3977 1.406 1.0938 1.1018 1.102 1.3962 1.412 1.4045 1.3933 1.0906 1.407 1.392 1.0892 1.3947 1.0935 1.3986 1.3925 1.0924 1.0899 1.4016 1.0886 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 7 3 3 3 9 9 10 4 4 4 11 11 12 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 14 14 34 6 6 15 5 5 5 36 36 37 11 11 17 2 2 12 12 12 20 2 2 14 14 14 23 15 15 22 1 1 16 17 17 24 19 19 20 18 18 24 21 21 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 7 8 8 9 10 13 10 13 13 11 12 25 12 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 14 34 35 34 35 35 15 16 16 36 37 38 37 38 38 17 18 18 12 19 19 20 39 39 14 21 21 23 40 40 22 41 41 16 22 22 24 42 42 20 43 43 24 44 44 23 45 45 114.1712 111.3337 111.6149 108.4814 111.0696 111.1908 110.196 107.7988 108.2377 108.2365 112.0796 110.7311 110.4963 107.9006 106.913 108.566 108.5497 112.8444 109.5155 109.0413 108.8525 107.9689 108.6485 109.4907 112.8553 108.8035 109.15 107.8209 109.5989 110.132 108.3375 110.505 109.5627 108.6653 109.8077 108.3154 110.0927 109.476 110.4486 108.6586 116.2525 108.1471 108.9753 109.9563 108.4649 104.389 122.4677 118.4201 119.0551 112.8032 109.3947 109.3713 109.6518 109.6184 105.758 124.3062 117.4158 118.2663 125.6015 113.1122 121.0474 119.2389 120.6 120.1605 128.7074 110.3973 120.8912 121.1119 119.5115 119.3764 120.0439 120.5474 119.4084 118.9876 118.9076 122.1046 120.0305 120.6468 119.322 118.5051 120.8183 120.676 119.9214 120.1375 119.9411 119.7775 120.1302 120.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 3 3 3 10 10 10 13 13 13 3 3 3 9 9 9 13 13 13 3 3 3 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 34 34 35 35 6 6 16 16 6 6 15 15 11 11 18 18 11 11 17 17 2 2 12 12 12 12 39 39 2 2 14 14 14 14 40 40 15 15 41 41 1 1 16 16 17 17 42 42 18 18 44 44 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 15 15 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 12 19 14 21 11 12 25 11 12 25 9 26 27 9 26 27 10 28 29 10 28 29 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 36 37 38 36 37 38 36 37 38 14 34 35 14 34 35 14 34 35 15 16 15 16 15 16 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 17 18 17 18 17 18 2 19 2 19 20 39 20 39 2 21 2 21 23 40 23 40 22 41 22 41 1 22 1 22 24 42 24 42 24 44 24 44 20 43 20 43 19 43 19 43 23 45 23 45 21 45 21 45 -40.6753 144.9226 11.3261 -169.4186 64.3561 -175.1008 -54.774 -174.2573 -53.7142 66.6126 -172.6388 66.3784 -53.9178 64.1649 -56.8179 -177.1141 173.1106 54.405 -65.6936 -63.8627 177.4317 57.3331 -63.274 174.9532 56.2284 58.7674 -63.0055 178.2698 175.6294 53.8565 -64.8682 63.4259 -56.08 -174.7607 -58.5406 -178.0464 63.2729 -175.4033 65.0908 -53.5898 -179.915 -57.5864 57.8158 -58.2788 64.0498 179.452 58.3004 -179.371 -63.9688 29.1159 -95.0871 152.0058 -93.0555 142.7415 29.8344 150.3332 26.1302 -86.7769 -61.2239 121.5527 61.7746 -115.4489 177.3051 0.0817 -62.1803 59.3686 179.0723 61.1196 -177.3315 -57.6278 178.6813 -59.7697 59.934 61.6387 -179.5677 -59.9619 -179.2239 -60.4303 59.1755 -61.8061 56.9875 176.5933 46.5678 -134.7026 169.8352 -11.4352 -76.5882 102.1414 9.3731 -176.6378 -173.4204 0.5687 177.3695 -2.8843 0.0493 179.7954 -1.7255 179.088 179.555 0.3684 -179.051 0.782 -0.2425 179.5905 173.8698 -6.337 -0.8184 178.9748 179.7433 -0.4312 -0.0039 179.8215 -179.5143 0.7976 -0.1915 -179.8796 -0.0625 179.8441 -179.8957 0.0109 0.4326 -179.8477 -179.3629 0.3567 -179.9864 0.2935 0.1879 -179.5321 -0.1214 -179.8472 179.5709 -0.1549 0.2461 179.972 -179.6607 0.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 18915 NPrTT= 94093 LenC2= 16529 LenP2D= 51287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.27D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00231 0.00526 0.00708 0.00760 0.00872 0.01046 0.01291 0.01475 0.01592 0.01641 0.01895 0.01919 0.01998 0.02055 0.02072 0.02084 0.02085 0.02093 0.02112 0.02130 0.02132 0.02136 0.02152 0.02154 0.02170 0.02246 0.03169 0.04037 0.04167 0.04594 0.04664 0.04977 0.05108 0.05244 0.05337 0.05566 0.05883 0.05962 0.06170 0.06239 0.06270 0.06880 0.07071 0.07609 0.07644 0.08310 0.08531 0.08752 0.08848 0.09155 0.10216 0.10776 0.12619 0.13478 0.14430 0.14831 0.15493 0.15931 0.15979 0.15997 0.15998 0.16000 0.16001 0.16008 0.16084 0.16140 0.16392 0.17177 0.17477 0.19427 0.20038 0.21093 0.21968 0.22435 0.22641 0.22754 0.23901 0.24360 0.24689 0.24840 0.25056 0.26443 0.27656 0.27719 0.28026 0.29039 0.29435 0.29883 0.30337 0.31061 0.31347 0.31798 0.31938 0.31981 0.32102 0.32128 0.32264 0.32486 0.32497 0.32635 0.32654 0.32776 0.32934 0.33158 0.33454 0.33533 0.33779 0.34409 0.34451 0.34533 0.34739 0.34843 0.34903 0.34996 0.35152 0.40214 0.40435 0.41016 0.41501 0.41733 0.44264 0.45116 0.45544 0.45842 0.45966 0.46477 0.46600 0.49836 RFO step: Lambda=-1.70843692D-08. 1 2 0.00026558 0.00000005 0.00000040 0.00000040 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 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 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 3.44557 3.46416 3.48270 2.70280 2.81469 2.81285 2.81514 2.91044 2.91226 2.86549 2.96041 2.88493 2.11968 2.88898 2.10776 2.08333 2.88841 2.08491 2.10705 2.09030 2.08173 2.08171 2.09031 2.87981 2.08841 2.09273 2.68416 2.67882 2.09048 2.07859 2.07859 2.68391 2.69005 2.68028 2.65607 2.06885 2.68513 2.66276 2.07414 2.66537 2.06927 2.65797 2.66066 2.07190 2.06633 2.67059 2.06924 2.06972 1.95469 1.95502 1.96965 1.91511 1.91940 1.92213 1.90962 1.87470 1.91952 1.91828 1.95428 1.96742 1.91784 1.92029 1.84735 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2.10706 2.09030 2.08175 2.08172 2.09032 2.87978 2.08842 2.09275 2.68414 2.67885 2.09048 2.07861 2.07861 2.68390 2.69008 2.68028 2.65605 2.06884 2.68513 2.66275 2.07413 2.66538 2.06927 2.65796 2.66066 2.07189 2.06632 2.67059 2.06925 2.06972 1.95464 1.95515 1.96974 1.91512 1.91942 1.92212 1.90968 1.87469 1.91952 1.91823 1.95428 1.96747 1.91787 1.92024 1.84733 1.84988 1.92708 1.95195 1.91227 1.88508 1.87729 1.90846 1.92635 1.90543 1.95563 1.89014 1.88291 1.90209 1.90719 1.90841 1.84576 1.93200 1.93135 1.93693 1.90774 1.84541 1.90711 1.92933 1.93513 1.93676 2.05030 1.89534 1.86645 1.87865 1.91929 1.84322 2.15463 2.06100 2.06550 1.95015 1.86784 1.86664 1.93713 1.93722 1.90191 2.19440 2.04419 2.04422 2.20288 1.97860 2.09776 2.10512 2.08194 2.09605 2.24660 1.93240 2.10383 2.14238 2.05918 2.08162 2.11495 2.08569 2.08244 2.07900 2.08320 2.12098 2.11171 2.08403 2.08740 2.06184 2.10829 2.11292 2.07947 2.09883 2.10489 2.08475 2.09006 2.10836 -0.69251 2.54492 0.22081 -2.94978 1.04424 -3.06252 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3.12857 0.00490 -0.00852 -3.13219 -0.00253 -3.13761 3.12969 -0.00538 0.00515 3.14016 -3.13583 -0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000006 0.001405 0.000266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364732e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 20 15 17 5 6 7 8 9 10 13 11 12 25 9 26 27 10 28 29 30 31 32 33 14 34 35 15 16 36 37 38 17 18 19 20 39 21 23 40 22 41 22 24 42 43 24 44 45 1.8233 1.8332 1.843 1.4303 1.4895 1.4885 1.4897 1.5401 1.5411 1.5164 1.5666 1.5266 1.1217 1.5288 1.1154 1.1025 1.5285 1.1033 1.115 1.1061 1.1016 1.1016 1.1061 1.5239 1.1051 1.1074 1.4204 1.4176 1.1062 1.0999 1.0999 1.4203 1.4235 1.4183 1.4055 1.0948 1.4209 1.4091 1.0976 1.4105 1.095 1.4065 1.408 1.0964 1.0935 1.4132 1.095 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 7 3 3 3 9 9 10 4 4 4 11 11 12 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 14 14 34 6 6 15 5 5 5 36 36 37 11 11 17 2 2 12 12 12 20 2 2 14 14 14 23 15 15 22 1 1 16 17 17 24 19 19 20 18 18 24 21 21 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 7 8 8 9 10 13 10 13 13 11 12 25 12 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 14 34 35 34 35 35 15 16 16 36 37 38 37 38 38 17 18 18 12 19 19 20 39 39 14 21 21 23 40 40 22 41 41 16 22 22 24 42 42 20 43 43 24 44 44 23 45 45 111.9954 112.0142 112.8528 109.7275 109.9733 110.13 109.4133 107.4124 109.9803 109.9096 111.9719 112.7247 109.8843 110.0243 105.8456 105.9914 110.4127 111.8379 109.5621 108.0088 107.561 109.3495 110.3726 109.1717 112.0485 108.2992 107.8802 108.9837 109.2711 109.3403 105.7526 110.6997 110.6582 110.9816 109.3064 105.7343 109.266 110.5413 110.8754 110.9708 117.4716 108.596 106.9392 107.638 109.9671 105.6122 123.4498 118.0889 118.3434 111.7316 107.0142 106.9464 110.9938 110.9986 108.9755 125.7264 117.1262 117.1253 126.2211 113.3621 120.1912 120.6185 119.2833 120.0939 128.7225 110.7184 120.5389 122.7507 117.981 119.2679 121.1788 119.5019 119.3132 119.1188 119.362 121.5187 120.9934 119.4055 119.5989 118.1362 120.7935 121.0622 119.1432 120.2539 120.6029 119.4479 119.7495 120.8015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 3 3 3 10 10 10 13 13 13 3 3 3 9 9 9 13 13 13 3 3 3 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 34 34 35 35 6 6 16 16 6 6 15 15 11 11 18 18 11 11 17 17 2 2 12 12 12 12 39 39 2 2 14 14 14 14 40 40 15 15 41 41 1 1 16 16 17 17 42 42 18 18 44 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 15 15 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 12 19 14 21 11 12 25 11 12 25 9 26 27 9 26 27 10 28 29 10 28 29 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 36 37 38 36 37 38 36 37 38 14 34 35 14 34 35 14 34 35 15 16 15 16 15 16 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 17 18 17 18 17 18 2 19 2 19 20 39 20 39 2 21 2 21 23 40 23 40 22 41 22 41 1 22 1 22 24 42 24 42 24 44 24 44 20 43 20 43 19 43 19 43 23 45 23 45 21 45 21 -39.6563 145.8349 12.6319 -169.0228 59.8452 -175.4543 -57.4787 -175.7175 -51.017 66.9586 -173.7671 65.9338 -55.4795 60.0751 -60.2241 178.3627 174.287 55.3591 -65.464 -60.0331 -178.961 60.2158 -60.1586 178.5386 58.9811 59.6924 -61.6104 178.832 179.2814 57.9785 -61.579 60.0526 -58.9573 -178.4529 -59.6985 -178.7084 61.7961 -179.3326 61.6576 -57.838 179.8233 -58.4884 58.1735 -59.2794 62.4089 179.0708 58.7767 -179.5349 -62.873 35.7016 -86.66 159.8054 -90.4839 147.1544 33.6198 155.4215 33.0599 -80.4748 -64.4502 119.5683 61.3089 -114.6726 175.3102 -0.6713 -60.6935 59.7813 -176.7454 61.8768 -177.6484 -54.1751 179.8014 -59.7238 63.7495 60.6161 176.5995 -59.9 -179.9264 -63.9429 59.5576 -62.106 53.8775 177.378 45.1326 -136.6334 167.9843 -13.7817 -77.4348 100.7992 8.855 -176.9782 -175.1731 -1.0063 177.4343 -3.3192 1.2436 -179.5099 -3.3562 178.4408 178.4098 0.2068 -178.4447 1.3126 -0.0554 179.7018 174.9028 -5.9998 0.0269 179.1244 179.7535 -0.5034 0.5131 -179.7438 -178.6125 1.923 -0.1113 -179.5758 -0.1943 179.7688 -179.9485 0.0145 0.7242 179.6997 -178.375 0.6005 179.2527 0.2801 -0.4897 -179.4624 -0.1439 -179.7708 179.3195 -0.3074 0.2911 179.9139 -179.6719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.7340999999997 AuxInfo=1/0/N:13,23,24,18,21,22,19,7,8,9,10,11,16,14,20,12,6,17,15,1,4,5,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,18.3,19.3,22.4,23.1/rA:45ClSO1NN4CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s12;s2s14;s14;s15;s1s16;s17;s19s20;s18;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s16;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.227423 0.000000 8.345501 6.328933 0.000000 6.177397 3.186673 3.492064 0.000000 8.332398 5.390049 1.297447 2.934559 0.000000 5.198225 3.242286 4.689488 1.503163 4.357804 0.000000 7.397339 4.409838 2.888827 1.503055 2.513922 2.482452 0.000000 5.844484 3.866859 2.895955 1.503489 2.516755 2.486964 2.439749 0.000000 8.522567 4.907207 2.343928 2.467172 1.540601 3.816891 1.535889 2.904519 0.000000 7.187330 4.421589 2.345376 2.468881 1.540328 3.821137 2.903052 1.535680 2.489341 0.000000 6.083123 3.342846 5.748581 2.532780 5.307014 1.550326 3.035525 3.870652 4.358848 4.990773 0.000000 3.998668 2.804950 5.611727 2.485499 5.213677 1.517620 3.824674 2.889640 4.951468 4.258052 2.480529 0.000000 9.640147 6.231986 2.321753 4.281557 1.528894 5.763052 3.848961 3.850461 2.487020 2.486780 6.604171 6.531674 0.000000 7.204147 2.846360 6.013302 2.863195 5.293886 2.590528 3.232793 4.311688 4.147139 5.054110 1.500015 3.359533 6.344569 0.000000 4.490606 1.750707 6.324182 3.100199 5.675192 2.556236 4.531793 3.510753 5.396638 4.559058 3.074687 1.397747 6.788771 3.394734 0.000000 2.692094 4.076945 6.197433 3.566123 6.038180 2.512209 4.789944 3.576486 5.979858 5.040693 3.516620 1.406029 7.413373 4.638091 2.416503 0.000000 7.273282 1.756499 6.245166 3.088059 5.311871 3.145673 3.799351 4.301557 4.358078 4.816407 2.561269 3.446636 6.167174 1.396178 2.944243 4.827551 0.000000 8.490198 4.103778 6.548373 3.876431 5.859293 3.741482 3.728272 5.371298 4.476851 5.944663 2.488844 4.709522 6.782554 1.412022 4.802270 5.925861 2.410465 0.000000 3.985556 2.639654 7.446335 4.424551 6.819025 3.845512 5.891360 4.561522 6.699886 5.545687 4.348253 2.439484 7.859018 4.674851 1.404452 2.805074 4.092975 6.055749 0.000000 1.725207 4.504326 7.316873 4.737364 7.099574 3.793590 6.069993 4.585789 7.154287 5.921569 4.653036 2.414940 8.379625 5.622927 2.765408 1.393289 5.579950 6.962629 2.400676 0.000000 8.581415 2.605329 6.955468 4.194366 5.881595 4.497820 4.668752 5.336411 4.857764 5.521142 3.843203 4.814572 6.441010 2.438478 4.149129 6.198436 1.407025 2.787496 5.127247 6.869472 0.000000 2.695394 3.962345 7.896666 5.111196 7.466296 4.339978 6.559521 5.025839 7.489936 6.165066 5.015645 2.823702 8.601915 5.663862 2.424715 2.443070 5.305976 7.042641 1.394743 1.398593 6.439791 0.000000 9.626208 4.533884 7.225820 4.799844 6.379536 4.924873 4.605714 6.227144 4.963608 6.528130 3.785543 5.779589 7.034730 2.441885 5.618682 7.079313 2.792747 1.392025 6.794852 8.026129 2.417033 7.927210 0.000000 9.668191 3.938373 7.413379 4.932317 6.388526 5.233965 5.017609 6.211790 5.139150 6.337537 4.318763 5.824027 6.869692 2.820752 5.352040 7.196868 2.424862 2.418361 6.400730 7.987057 1.392522 7.666684 1.401559 0.000000 5.050685 4.352397 4.617258 2.172182 4.600868 1.127726 2.710567 2.812306 4.166955 4.234438 2.166226 2.159811 6.100739 3.457990 3.457366 2.551366 4.216553 4.400412 4.597276 3.942784 5.551188 4.800300 5.682100 6.168541 0.000000 7.348880 5.317138 2.591362 2.192773 2.753506 2.833952 1.116347 2.703477 2.173466 3.299739 3.545759 4.194180 4.174570 4.082386 5.148795 4.880618 4.797267 4.520849 6.453050 6.221286 5.745007 6.920700 5.508944 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6.539740 4.762255 5.513601 4.789026 4.261218 3.726391 3.677329 2.445740 3.069850 7.519326 8.323115 1.818156 1.790687 0.000000 2.914189 5.075860 5.828105 3.765003 6.013971 2.701260 4.729156 3.736829 6.010191 5.248858 3.780196 2.173998 7.475456 5.114001 3.430043 1.094789 5.577327 6.285577 3.901589 2.171912 6.993292 3.441115 7.570651 7.876066 2.205676 4.542983 5.162850 3.457871 3.457046 6.487857 6.785404 5.608659 5.791785 4.183060 3.618148 7.881460 8.084558 7.691186 0.000000 8.845288 5.105191 6.699448 4.304112 6.208895 4.013682 3.876695 5.784504 4.793011 6.462558 2.661734 5.157654 7.262771 2.167303 5.526133 6.222756 3.416914 1.097585 6.817533 7.380991 3.889213 7.664856 2.168501 3.426562 4.420420 4.411299 2.820082 6.318000 6.212223 4.717885 4.982698 7.533722 6.411556 2.212847 3.220353 7.234958 7.344237 8.216525 6.330650 0.000000 4.963666 2.785104 8.296826 5.265012 7.578817 4.768861 6.696704 5.412712 7.436029 6.280021 5.173009 3.448823 8.587382 5.232798 2.177249 3.901657 4.416782 6.571706 1.095011 3.410107 5.244520 2.168111 7.164330 6.585304 5.568637 7.338752 6.897684 4.527201 6.144441 7.126557 8.495769 6.725773 5.911877 6.259341 4.855571 8.336783 9.498374 8.879247 4.996408 7.321693 0.000000 9.116711 2.722340 7.834698 5.012532 6.627849 5.299941 5.609540 5.943205 5.747012 6.079452 4.794911 5.389830 7.183583 3.454355 4.499984 6.754560 2.179651 3.887999 5.305637 7.297066 1.096400 6.694998 3.429537 2.170112 6.397324 6.690935 5.259212 5.861623 6.983933 4.866402 6.502399 6.998397 5.257772 5.580423 5.156001 6.519597 7.775749 7.961459 7.536946 4.985571 5.053560 0.000000 2.938103 4.903561 8.901111 6.264325 8.547115 5.480482 7.703313 6.094444 8.642255 7.214537 6.177279 3.956372 9.703829 6.785689 3.456715 3.446324 6.366515 8.164929 2.182687 2.181990 7.444943 1.093454 9.036215 8.713947 5.850449 8.027557 8.056893 5.122103 6.438038 8.619078 9.672911 7.422030 7.187855 7.110475 5.669579 9.697580 10.611368 9.813395 4.345297 8.679486 2.506407 7.428070 0.000000 10.803765 5.753847 8.072169 5.847178 7.250946 5.934024 5.429017 7.263885 5.763448 7.547505 4.691947 6.891266 7.914262 3.471368 6.825525 8.151101 3.929345 2.176982 8.035152 9.171534 3.434142 9.145807 1.094995 2.184438 6.594816 6.218023 4.424548 7.747061 7.926450 5.255837 5.865242 8.646566 7.171601 4.587131 5.211052 7.572773 7.947958 8.963960 8.460861 2.497395 8.240796 4.341286 10.087704 0.000000 10.915004 4.858413 8.568188 6.121377 7.429333 6.422014 6.143818 7.322405 6.183364 7.376902 5.482830 6.977357 7.869442 3.962783 6.428430 8.359981 3.450128 3.433975 7.431133 9.134552 2.170783 8.748298 2.186759 1.095248 7.368180 7.171537 5.433660 7.556910 8.240018 5.316633 6.570387 8.407731 6.670679 5.859772 5.947340 7.227238 8.145719 8.838244 8.945217 4.341309 7.323358 2.492981 9.564955 2.531500 0.000000 0.2426665 0.1574135 0.1133099 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= 282 282 282 282 282 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 94093 LenC2= 16397 LenP2D= 50725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 283 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1777.47170637392 -1776.01266770630 1.459038667623 -1777.34123887350 -1.328571167200 -1777.93332873387 -0.592089860375 -1777.93139990887 0.001928824998 -1777.94477242328 -0.013372514408 -1777.94625919786 -0.001486774583 -1777.94664792386 -0.000388725995 -1777.94691000527 -0.000262081414 -1777.94709742694 -0.000187421663 -1777.94717880367 -0.000081376736 -1777.94718032442 -0.000001520744 -1777.94703354011 0.000146784304 -1777.94704125759 -0.000007717473 -1777.94704024977 0.000001007820 -1777.94704152331 -0.000001273542 -1777.94704153549 -0.000000012186 -1777.94704153614 -0.000000000646 -1777.94704153614 -0.000000000005 -1777.94704153616 -0.000000000018 -1777.94704154 20 1.772102679796e+03 -9.028130508478e+03 3.053670886640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. -7.16222253e-01 -1.10714295e+00 6.60163548e-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 17 16 8 7 7 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 -0.002398047 0.042994140 -0.017959105 0.000564479 -0.002229705 0.040677803 0.050098253 0.043722654 -0.071488185 0.004038477 0.006901445 -0.014414147 -0.024843941 -0.033742764 0.053621023 0.004808539 0.003587941 0.003876414 -0.003243247 -0.001167847 0.005895545 -0.002028870 -0.004711689 0.004304910 -0.014330741 -0.015301417 -0.004020189 -0.013440779 0.010521769 0.012447176 -0.006139548 0.002221097 -0.015827315 0.012007783 0.004655984 -0.015393851 0.009974387 -0.006835474 0.010165809 0.002539470 -0.003547600 -0.014045638 -0.004256333 0.007832716 -0.004716710 -0.000082217 -0.004846131 -0.000520403 -0.001578426 -0.010329238 -0.001737728 0.000270239 0.001887961 -0.000927145 -0.004319840 0.004553940 0.005619146 -0.000472463 -0.018881536 0.009812974 -0.000634067 -0.006298285 0.005649873 -0.002883691 0.003945509 0.004341415 -0.000835730 -0.013050489 -0.003456069 -0.000459347 -0.008253152 0.003956561 -0.001607964 0.000227810 0.005699092 0.000016756 0.001726849 0.001949677 0.002925714 0.002313289 0.003705733 0.002531201 -0.004749864 -0.001378102 -0.000050707 -0.002209322 -0.000307535 -0.000905648 0.002587613 -0.000773364 0.003320521 0.006627779 0.003656756 0.002610792 -0.006297090 -0.004704415 -0.000813977 -0.000417587 -0.002631855 -0.000910691 -0.002746954 0.004203092 0.005189248 0.001722043 -0.000029457 -0.005264000 -0.003179478 0.005348905 -0.004636859 0.000311527 -0.005444916 -0.004397001 0.005004991 -0.002414918 0.001511443 -0.000278111 -0.002101842 0.000691125 0.001170378 -0.005032521 -0.000023000 -0.001600075 0.000328436 -0.000383732 0.001907904 0.002087156 -0.001434754 0.002129776 0.000833388 -0.000160700 -0.004261773 -0.002031741 -0.000562109 -0.003619534 0.003176263 0.071488185 0.012825201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1777.97510754113 -1777.97511897480 -0.000011433673 -1777.97511896284 0.000000011958 -1777.97511912701 -0.000000164163 -1777.97511915194 -0.000000024937 -1777.97511915574 -0.000000003792 -1777.97511915583 -0.000000000098 -1777.97511915588 -0.000000000044 -1777.97511915584 0.000000000037 -1777.97511916 9 1.770937846635e+03 -8.939030448508e+03 3.009842553282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707723 -88.103673 -18.673607 -14.116481 -13.998277 -9.974468 -9.955129 -9.949892 -9.949143 -9.937890 -9.934596 -9.933705 -9.930630 -9.929846 -9.929614 -9.929420 -9.928338 -9.921542 -9.919434 -9.916257 -9.915327 -9.914898 -9.913639 -9.911800 -9.186728 -7.705146 -7.012502 -6.998759 -6.998402 -5.728835 -5.722681 -5.714482 -0.940303 -0.853776 -0.820297 -0.796363 -0.777126 -0.743550 -0.728490 -0.726918 -0.709577 -0.701803 -0.686110 -0.680383 -0.655901 -0.625946 -0.606593 -0.589602 -0.577632 -0.566849 -0.552466 -0.528683 -0.525421 -0.497807 -0.477179 -0.462657 -0.455802 -0.444969 -0.442011 -0.431525 -0.427924 -0.421963 -0.417350 -0.413540 -0.403986 -0.399810 -0.393083 -0.385425 -0.374734 -0.371463 -0.366835 -0.362244 -0.356363 -0.350050 -0.345650 -0.342208 -0.328949 -0.322195 -0.320837 -0.319866 -0.313966 -0.311202 -0.305376 -0.303960 -0.301519 -0.284082 -0.272781 -0.265959 -0.245478 -0.234261 -0.228178 -0.189573 -0.174093 -0.140174 -0.138500 -0.062802 -0.060215 -0.046734 -0.040696 -0.020360 0.011132 0.015005 0.043197 0.064080 0.071276 0.074897 0.081701 0.084820 0.093127 0.095481 0.098228 0.105430 0.110948 0.115107 0.118730 0.124337 0.128194 0.131830 0.133875 0.141068 0.146660 0.149311 0.153609 0.157635 0.159917 0.162848 0.165569 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207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97465 1.01024 1.08849 0.92809 1.80277 1.78537 1.79937 0.22765 0.22869 0.22770 0.91988 0.70189 0.87885 0.97665 0.63397 0.90413 0.74105 1.22733 0.97841 1.00606 1.08168 0.86452 1.81088 1.78805 1.79646 0.20893 0.21192 0.21132 0.85913 0.57447 0.67309 0.91548 0.29203 0.61038 1.13279 0.85904 0.96898 0.98478 1.16021 1.15487 0.95582 0.45902 0.45062 0.33156 1.15942 0.83080 0.82841 0.80061 0.93685 0.97904 1.08782 0.11242 0.12422 0.24846 1.15961 0.83068 0.84938 0.74528 0.97797 0.98204 0.96960 0.15648 0.15335 0.13467 1.17436 0.81393 0.72462 0.64666 0.83465 0.87671 0.88094 0.02467 0.05842 0.13122 1.17428 0.81411 0.72926 0.64956 0.88336 0.88103 0.88581 0.07288 0.12897 0.14605 1.17428 0.81413 0.73015 0.64879 0.87321 0.86112 0.91444 0.07290 0.11068 0.15393 1.17439 0.81400 0.73914 0.62556 0.86868 0.83134 0.91441 0.10404 0.11944 0.19567 1.17439 0.81400 0.73874 0.62787 0.88298 0.86188 0.86970 0.11458 0.17091 0.13480 1.17425 0.81407 0.71947 0.70227 0.90260 0.87930 0.89649 0.22952 0.11935 0.20241 1.17438 0.81380 0.75344 0.40144 0.81381 0.90116 0.87032 0.06317 -0.15994 -0.23265 1.17435 0.81416 0.74486 0.66598 0.85031 0.92961 0.88303 0.14580 0.19765 0.15771 1.17438 0.81393 0.75398 0.37214 0.78250 0.90810 0.89048 0.17030 -0.14328 -0.35253 1.17439 0.81378 0.73462 0.73106 0.85113 0.84438 0.88221 0.21283 0.07935 0.05108 1.17436 0.81396 0.75082 0.54634 0.83202 0.89551 0.89803 0.20955 0.05715 0.24580 1.17444 0.81378 0.73871 0.74595 0.81116 0.84337 0.90809 0.24944 0.05713 -0.02188 1.17440 0.81403 0.75328 0.54770 0.77304 0.91143 0.92718 0.26145 0.04398 0.22433 1.17438 0.81403 0.75334 0.53915 0.82269 0.89623 0.89367 0.18723 -0.04895 0.21387 1.17449 0.81395 0.74716 0.65720 0.87559 0.77732 0.88439 0.15293 -0.01252 0.03925 1.17437 0.81406 0.75130 0.53998 0.78062 0.90243 0.93492 0.23904 -0.03922 0.18404 1.17438 0.81407 0.75275 0.54173 0.82950 0.92267 0.86541 0.18021 0.10231 0.05571 1.17440 0.81415 0.75312 0.52542 0.76836 0.93229 0.91049 0.23789 0.12966 0.00387 1.17441 0.81415 0.75458 0.53745 0.76443 0.92502 0.91615 0.23986 0.09134 0.02679 0.51426 0.27523 0.50421 0.25605 0.51653 0.25467 0.51355 0.26010 0.50425 0.25707 0.51091 0.27152 0.51147 0.24947 0.51132 0.24892 0.51110 0.27330 0.51616 0.24905 0.50913 0.23770 0.51014 0.28937 0.50889 0.23696 0.50877 0.23607 0.51140 0.21882 0.51657 0.25057 0.51269 0.22981 0.51452 0.23949 0.51080 0.22857 0.51566 0.25264 0.51546 0.25197 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 Cl S O N N 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 -0.056243 0.148822 -0.457674 -0.108046 0.040957 -0.166181 -0.365304 -0.353630 -0.386668 -0.389839 -0.639747 0.601068 -0.563462 0.630011 -0.374848 -0.423538 -0.320183 -0.430822 -0.245640 -0.109765 -0.281532 -0.238738 -0.249637 -0.244183 0.210507 0.239740 0.228805 0.226347 0.238679 0.217566 0.239055 0.239760 0.215592 0.234789 0.253170 0.200487 0.254142 0.255154 0.269774 0.232860 0.257505 0.245993 0.260630 0.231704 0.232566 0.00000 -6.31237098e-01 -1.39738102e+00 8.58559981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6044 -3.5518 2.1822 4.4667 -171.7574 -152.8012 -147.4610 -7.6256 10.8269 5.1174 -14.4176 4.5387 9.8789 -7.6256 10.8269 5.1174 -39.6997 -232.0599 -11.7002 14.5246 -69.4830 86.8284 0.4805 -50.9468 22.7162 -12.4805 -5482.5578 -6709.8820 -1306.7377 277.6806 330.7023 655.1351 304.0951 13.3826 198.8895 -1872.9124 -1031.1788 -1255.8174 115.3913 -96.1512 183.8708 0 -1777.9751192 3.632E-9 1.405E-5 -10.7191151,3.3744082,7.3447068,-5.669424,8.0495368,3.804681 C01 [X(C19H21Cl1N2O1S1)] -0.6312371 -1.397381 0.85856 @ 0.000008865 0.000028890 0.000019266 0.000004334 0.000003654 -0.000008903 -0.000031494 -0.000031106 0.000043902 -0.000000766 0.000018856 -0.000021340 0.000034181 0.000002290 -0.000038137 0.000022903 0.000009180 0.000016222 -0.000013208 -0.000003375 0.000010528 -0.000002103 -0.000017469 0.000001949 0.000017691 0.000023175 -0.000001945 0.000012758 -0.000023122 -0.000009483 -0.000006426 -0.000006820 0.000008580 -0.000009337 -0.000000220 0.000025347 -0.000042102 0.000011382 -0.000034717 -0.000005540 0.000020722 0.000002256 0.000006006 -0.000008795 0.000014827 0.000012322 0.000016954 -0.000004776 -0.000005807 0.000002550 -0.000006830 -0.000007534 0.000002690 -0.000019952 0.000003028 0.000005702 0.000014207 0.000012035 -0.000026585 0.000030008 -0.000002387 -0.000002151 -0.000001256 0.000004513 0.000005345 0.000023790 -0.000008332 0.000013917 -0.000015665 -0.000006162 0.000002461 -0.000006734 -0.000003321 0.000005970 0.000010543 -0.000003000 -0.000000194 -0.000002365 -0.000001952 0.000004088 -0.000011455 0.000011123 -0.000005637 0.000006943 0.000001093 0.000002083 0.000001479 -0.000008388 -0.000010917 -0.000017211 -0.000005193 -0.000009535 -0.000011953 0.000006530 -0.000012136 0.000005662 0.000000171 -0.000008358 0.000001773 -0.000005896 0.000013836 -0.000005084 -0.000003997 0.000012091 -0.000001178 0.000004859 -0.000020102 -0.000006839 0.000005767 -0.000018536 -0.000008519 0.000008544 -0.000018193 -0.000001495 0.000003128 0.000009754 0.000016283 -0.000007073 0.000012160 -0.000008043 0.000008536 -0.000004725 0.000013239 -0.000001090 -0.000005014 -0.000007805 0.000012373 0.000004200 0.000019970 -0.000013295 0.000004993 -0.000016821 -0.000006358 -0.000003952 -0.000018268 339.7340999999997 AuxInfo=1/0/N:13,23,24,18,21,22,19,7,8,9,10,11,16,14,20,12,6,17,15,1,4,5,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,18.3,19.3,22.4,23.1/rA:45ClSO1NN4CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s12;s2s14;s14;s15;s1s16;s17;s19s20;s18;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s16;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000208701 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.7340999999997 0 1 AuxInfo=1/0/N:13,23,24,18,21,22,19,7,8,9,10,11,16,14,20,12,6,17,15,1,4,5,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,18.3,19.3,22.4,23.1/rA:45ClSO1NN4CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s12;s2s14;s14;s15;s1s16;s17;s19s20;s18;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s16;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19418.inp" -scrdir="/scratch/" chk=000208701-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 000208701 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 35 32 16 14 14 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 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 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 2 2 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 (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| 0.000527 0.000097 0.078684 0.025722 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.644177e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2380.2749471212 298 684 298 95 95 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 45 45 45 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 0 339.7340999999997 AuxInfo=1/0/N:13,23,24,18,21,22,19,7,8,9,10,11,16,14,20,12,6,17,15,1,4,5,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,18.3,19.3,22.4,23.1/rA:45ClSO1NN4CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s12;s2s14;s14;s15;s1s16;s17;s19s20;s18;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s16;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.451445 0.000000 8.278564 6.596723 0.000000 6.288295 3.382701 3.484097 0.000000 8.407733 5.636034 1.430259 2.934052 0.000000 5.305289 3.358078 4.624771 1.489471 4.340613 0.000000 7.477836 4.574760 2.894187 1.488497 2.502673 2.469053 0.000000 5.966404 4.036520 2.897414 1.489708 2.503759 2.482181 2.435535 0.000000 8.622839 5.135845 2.433629 2.477933 1.540140 3.814411 1.528781 2.896207 0.000000 7.323075 4.652938 2.436754 2.478069 1.541100 3.822600 2.895253 1.528479 2.483456 0.000000 6.231504 3.469666 5.679833 2.533530 5.286595 1.566582 2.989372 3.875215 4.340392 5.003616 0.000000 4.123201 2.907776 5.581916 2.511170 5.240056 1.526639 3.836130 2.915297 4.988619 4.306210 2.534299 0.000000 9.742433 6.574770 2.405554 4.317952 1.516354 5.776553 3.846344 3.846376 2.503468 2.503177 6.630707 6.604294 0.000000 7.376970 2.947611 6.104996 2.948563 5.387660 2.641808 3.283050 4.377969 4.238373 5.149269 1.523927 3.422775 6.508481 0.000000 4.631413 1.833153 6.416890 3.195390 5.798493 2.595892 4.603891 3.591875 5.519436 4.690869 3.161609 1.420395 6.989238 3.481931 0.000000 2.791802 4.184688 6.102718 3.580104 6.038220 2.525479 4.790607 3.604732 5.996571 5.079612 3.566922 1.417570 7.443407 4.702113 2.436980 0.000000 7.490020 1.842963 6.484417 3.259338 5.531526 3.234417 3.933471 4.449537 4.562149 5.022300 2.620523 3.539200 6.484463 1.420265 3.047561 4.924355 0.000000 8.664886 4.206763 6.648954 3.962372 5.952227 3.805551 3.789523 5.439442 4.570157 6.034162 2.515346 4.783834 6.941016 1.423514 4.901117 5.999410 2.426344 0.000000 4.101227 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6.402659 5.429024 6.603541 4.387709 5.948056 7.306516 2.867639 5.494746 7.321573 2.462051 2.433552 6.577272 8.147252 1.407961 7.848575 1.413213 0.000000 5.077741 4.454091 4.493629 2.147837 4.563156 1.121687 2.711367 2.804255 4.157719 4.219512 2.161472 2.128925 6.069266 3.504446 3.459983 2.509068 4.297645 4.470299 4.584792 3.913480 5.654618 4.784586 5.788595 6.288301 0.000000 7.382293 5.473397 2.526597 2.166760 2.731029 2.805836 1.115378 2.717781 2.153042 3.300684 3.466832 4.186561 4.129137 4.106731 5.201133 4.855842 4.910558 4.554455 6.502078 6.220005 5.908584 6.952547 5.619311 6.221420 2.578888 0.000000 7.937787 4.603309 3.887843 2.128363 3.448209 2.682698 1.102452 3.395526 2.137666 3.883776 2.566601 4.136095 4.633511 2.638258 4.811706 5.186619 3.541985 2.829745 6.223486 6.504647 4.363257 6.969129 3.815884 4.484945 3.004229 1.809504 0.000000 5.250354 3.620505 3.896160 2.125082 3.456159 2.692776 3.392995 1.103287 3.887573 2.147661 4.132809 2.496974 4.642717 4.635186 2.946219 3.083680 4.475542 5.866640 3.777613 3.875755 5.596010 4.190582 6.767867 6.647258 3.137405 3.731910 4.230994 0.000000 5.784190 5.016525 2.530588 2.170146 2.731905 2.820936 2.721062 1.115001 3.303384 2.150809 4.283128 3.331691 4.128251 5.057737 4.297613 3.643965 5.349216 6.045654 5.267189 4.742457 6.500560 5.469381 7.088959 7.286231 2.683537 2.525774 3.739099 1.805772 0.000000 8.966379 4.635375 3.381941 2.740825 2.173471 4.094579 2.180869 3.288277 1.106141 2.719913 4.441309 5.124585 2.724257 3.972515 5.373157 6.295196 4.017708 4.274591 6.674589 7.420184 4.365006 7.607067 4.616650 4.655139 4.686760 3.085056 2.480342 4.088589 3.974780 0.000000 9.499522 6.139441 2.623099 3.437553 2.122917 4.635382 2.176921 3.875729 1.101605 3.419883 4.993452 5.929620 2.696995 4.886020 6.537855 6.884265 5.366963 4.935844 7.881449 8.156868 5.840789 8.618395 5.455331 5.886705 4.826212 2.454690 2.504315 4.916849 4.085174 1.819263 0.000000 7.416208 5.446587 2.626322 3.437001 2.123496 4.645880 3.873748 2.175171 3.419470 1.101595 5.954686 4.936964 2.696906 6.197094 5.325878 5.488201 6.025265 7.123541 6.147379 6.277324 6.810433 6.590638 7.807125 7.660353 4.915078 4.080501 4.912572 2.515167 2.448499 3.715581 4.220194 0.000000 7.725830 4.096586 3.383641 2.744162 2.173357 4.105641 3.289777 2.182827 2.720663 1.106145 5.095575 4.465728 2.721463 4.937091 4.520336 5.431031 4.537341 5.817972 5.500480 6.254760 5.128566 6.304095 6.302189 5.987357 4.744778 3.974612 4.086255 2.493381 3.084722 2.487027 3.715493 1.819139 0.000000 6.821353 4.527671 5.616197 2.994747 5.406049 2.186252 2.930850 4.338872 4.344673 5.413825 1.105138 3.411902 6.758343 2.136419 4.224348 4.236270 3.469855 2.532149 5.498236 5.499052 4.595598 6.056747 3.938577 4.789349 2.306257 3.169068 2.312072 4.801274 4.547370 4.614599 4.776685 6.366796 5.636984 0.000000 5.745042 3.676691 6.627746 3.429641 6.288759 2.165989 4.051822 4.614465 5.424494 5.864587 1.107428 2.542958 7.657034 2.168257 3.073396 3.332670 3.057973 3.113039 4.134396 4.323906 4.335123 4.683105 4.378127 4.874465 2.593953 4.429364 3.661842 4.667171 4.969968 5.506776 6.093725 6.750349 5.944862 1.762517 0.000000 10.061849 6.211296 3.378522 4.496860 2.182947 5.986220 4.172737 4.169685 2.764905 2.760075 6.718823 6.726681 1.106232 6.360862 6.892964 7.703240 6.135322 6.772046 7.966278 8.660415 6.350128 8.797305 6.979560 6.771747 6.462951 4.704144 4.824730 4.830118 4.700376 2.520301 3.085074 3.078853 2.512237 6.956367 7.736305 0.000000 10.503966 7.360870 2.606817 4.905673 2.117847 6.316248 4.116419 4.616994 2.716951 3.440588 7.035755 7.312913 1.099939 6.908771 7.792670 8.148927 7.041091 7.144885 8.963868 9.260836 7.393990 9.648708 7.501429 7.618709 6.512444 4.264741 4.776502 5.522910 4.765767 3.067892 2.443051 3.679857 3.722475 7.001190 8.104198 1.818100 0.000000 9.765544 7.129452 2.603216 4.906300 2.116959 6.319928 4.615253 4.117017 3.439844 2.719240 7.347293 6.993858 1.099944 7.343826 7.393050 7.685979 7.267068 7.891850 8.370595 8.617181 7.742422 8.946270 8.340330 8.265043 6.539740 4.762256 5.513601 4.789026 4.261218 3.726391 3.677330 2.445740 3.069850 7.519325 8.323116 1.818156 1.790686 0.000000 2.914189 5.075860 5.828105 3.765003 6.013971 2.701261 4.729155 3.736829 6.010192 5.248858 3.780197 2.173997 7.475456 5.114001 3.430043 1.094789 5.577327 6.285577 3.901588 2.171912 6.993292 3.441114 7.570650 7.876065 2.205676 4.542983 5.162851 3.457871 3.457046 6.487858 6.785405 5.608660 5.791785 4.183060 3.618148 7.881460 8.084558 7.691186 0.000000 8.845288 5.105191 6.699448 4.304112 6.208895 4.013681 3.876694 5.784503 4.793010 6.462557 2.661733 5.157655 7.262771 2.167304 5.526134 6.222756 3.416914 1.097585 6.817533 7.380991 3.889213 7.664856 2.168501 3.426562 4.420421 4.411299 2.820081 6.318000 6.212223 4.717885 4.982698 7.533722 6.411555 2.212848 3.220353 7.234958 7.344237 8.216524 6.330650 0.000000 4.963666 2.785104 8.296827 5.265012 7.578818 4.768861 6.696705 5.412713 7.436030 6.280021 5.173010 3.448823 8.587383 5.232798 2.177249 3.901658 4.416783 6.571707 1.095012 3.410107 5.244520 2.168111 7.164331 6.585304 5.568637 7.338753 6.897685 4.527202 6.144442 7.126557 8.495770 6.725774 5.911877 6.259341 4.855571 8.336783 9.498374 8.879248 4.996408 7.321693 0.000000 9.116712 2.722340 7.834699 5.012532 6.627850 5.299941 5.609540 5.943205 5.747012 6.079452 4.794912 5.389830 7.183584 3.454356 4.499984 6.754561 2.179652 3.887999 5.305638 7.297066 1.096401 6.694998 3.429538 2.170112 6.397324 6.690936 5.259212 5.861624 6.983934 4.866402 6.502400 6.998398 5.257773 5.580424 5.156002 6.519597 7.775749 7.961460 7.536946 4.985572 5.053561 0.000000 2.938104 4.903560 8.901110 6.264324 8.547114 5.480481 7.703313 6.094444 8.642255 7.214537 6.177279 3.956372 9.703828 6.785689 3.456714 3.446324 6.366514 8.164929 2.182686 2.181990 7.444943 1.093454 9.036214 8.713946 5.850448 8.027557 8.056893 5.122103 6.438037 8.619078 9.672911 7.422030 7.187854 7.110474 5.669578 9.697580 10.611367 9.813394 4.345297 8.679486 2.506406 7.428069 0.000000 10.803765 5.753847 8.072170 5.847178 7.250946 5.934023 5.429017 7.263885 5.763448 7.547505 4.691947 6.891266 7.914263 3.471368 6.825525 8.151101 3.929345 2.176982 8.035152 9.171533 3.434141 9.145807 1.094995 2.184438 6.594816 6.218023 4.424549 7.747060 7.926451 5.255837 5.865242 8.646566 7.171601 4.587132 5.211052 7.572773 7.947958 8.963961 8.460861 2.497394 8.240797 4.341287 10.087704 0.000000 10.915004 4.858413 8.568188 6.121376 7.429332 6.422013 6.143817 7.322404 6.183363 7.376901 5.482829 6.977357 7.869442 3.962783 6.428430 8.359981 3.450128 3.433975 7.431133 9.134552 2.170783 8.748298 2.186759 1.095248 7.368180 7.171536 5.433660 7.556909 8.240018 5.316632 6.570387 8.407731 6.670678 5.859772 5.947340 7.227238 8.145718 8.838243 8.945216 4.341309 7.323358 2.492980 9.564954 2.531500 0.000000 C19H21ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:13,23,24,18,21,22,19,7,8,9,10,11,16,14,20,12,6,17,15,1,4,5,3,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,18.3,19.3,22.4,23.1/rA:45ClSO1NN4CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s6;s6;s5;s11;s2s12;s12;s2s14;s14;s15;s1s16;s17;s19s20;s18;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s16;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2426665 0.1574135 0.1133099 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= 18915 NPrTT= 94093 LenC2= 16397 LenP2D= 50725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 283 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1777.51279097274 -1776.03182723543 1.480963737306 -1777.24716246732 -1.215335231887 -1771.71324311009 5.533919357226 -1777.94010718346 -6.226864073372 -1777.96210072098 -0.021993537521 -1777.97126941858 -0.009168697592 -1777.97359846827 -0.002329049697 -1777.97422927283 -0.000630804555 -1777.97458121950 -0.000351946675 -1777.97485280585 -0.000271586347 -1777.97491630274 -0.000063496893 -1777.97491777767 -0.000001474928 -1777.97520213165 -0.000284353982 -1777.97520832038 -0.000006188726 -1777.97520612216 0.000002198216 -1777.97520885408 -0.000002731922 -1777.97520887060 -0.000000016516 -1777.97520887188 -0.000000001281 -1777.97520887217 -0.000000000294 -1777.97520887222 -0.000000000045 -1777.97520887218 0.000000000035 -1777.97520887 22 1.770937235032e+03 -8.939029376060e+03 3.009841985035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 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= 780000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 5.77D+02 9.73D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 7.29D+01 2.12D+00. 135 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 6.52D-01 1.28D-01. 135 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 5.12D-04 2.78D-03. 97 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 8.46D-08 2.09D-05. 9 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 7.95D-12 3.16D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.52D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 649 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.870 -54.884 218.653 -7.500 -19.419 208.506 555.875 -129.904 361.976 -15.907 -81.192 451.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8636S Thu Nov 9 20:01:35 2017 -100.70773 -88.10370 -18.67362 -14.11649 -13.99831 -9.97448 -9.95514 -9.94990 -9.94915 -9.93790 -9.93459 -9.93369 -9.93064 -9.92985 -9.92963 -9.92941 -9.92835 -9.92154 -9.91943 -9.91626 -9.91533 -9.91489 -9.91363 -9.91179 -9.18674 -7.70517 -7.01251 -6.99877 -6.99841 -5.72886 -5.72270 -5.71451 -0.94030 -0.85378 -0.82030 -0.79636 -0.77713 -0.74355 -0.72849 -0.72692 -0.70957 -0.70180 -0.68612 -0.68038 -0.65590 -0.62595 -0.60659 -0.58960 -0.57763 -0.56686 -0.55247 -0.52869 -0.52543 -0.49780 -0.47718 -0.46266 -0.45580 -0.44497 -0.44200 -0.43152 -0.42793 -0.42196 -0.41735 -0.41354 -0.40399 -0.39981 -0.39309 -0.38543 -0.37474 -0.37146 -0.36683 -0.36224 -0.35637 -0.35006 -0.34564 -0.34221 -0.32895 -0.32219 -0.32083 -0.31987 -0.31397 -0.31120 -0.30537 -0.30396 -0.30152 -0.28409 -0.27278 -0.26597 -0.24549 -0.23427 -0.22818 -0.18959 -0.17410 -0.14018 -0.13850 -0.06281 -0.06022 -0.04674 -0.04070 -0.02037 0.01113 0.01501 0.04320 0.06409 0.07127 0.07489 0.08170 0.08483 0.09313 0.09547 0.09823 0.10543 0.11095 0.11510 0.11872 0.12433 0.12820 0.13183 0.13388 0.14107 0.14666 0.14931 0.15360 0.15762 0.15992 0.16285 0.16556 0.16887 0.17510 0.18643 0.18855 0.19309 0.19608 0.20019 0.20676 0.21386 0.21884 0.22450 0.22915 0.24131 0.24419 0.24861 0.26009 0.26578 0.27021 0.27572 0.28100 0.28461 0.29186 0.29986 0.30198 0.31265 0.31581 0.32044 0.32278 0.32912 0.33192 0.33445 0.34426 0.34612 0.35047 0.35745 0.36022 0.36587 0.36784 0.37240 0.37674 0.37974 0.38145 0.38254 0.39151 0.39856 0.40655 0.40990 0.41805 0.42202 0.42623 0.44012 0.44225 0.45058 0.45513 0.46347 0.47230 0.47564 0.48818 0.49658 0.51295 0.52141 0.52802 0.53886 0.54398 0.55657 0.56648 0.57166 0.59198 0.59811 0.60094 0.61215 0.61866 0.62733 0.63342 0.63883 0.65673 0.67162 0.67983 0.68264 0.69595 0.71045 0.71366 0.73575 0.75815 0.77213 0.77789 0.79203 0.81781 0.83308 0.84018 0.84945 0.85745 0.86476 0.88594 0.89796 0.90590 0.91308 0.92197 0.93697 0.93763 0.94032 0.95188 0.95540 0.96519 0.98531 1.00375 1.02387 1.03532 1.04863 1.05103 1.05685 1.07283 1.07712 1.08630 1.10925 1.11689 1.13114 1.14602 1.14736 1.17114 1.18047 1.19372 1.19853 1.20820 1.22528 1.23395 1.23472 1.24926 1.29792 1.30456 1.34045 1.36356 1.40395 1.46158 1.50396 1.52121 1.57415 1.67035 1.67497 5.13458 5.18502 5.32226 5.87180 5.90326 5.90662 7.58001 8.81476 22.29805 22.33723 22.49523 22.52063 22.54121 22.56173 22.56578 22.57479 22.58039 22.62139 22.64323 22.66299 22.67039 22.68127 22.68700 22.69425 22.70127 22.77820 22.78096 31.45071 31.56355 41.56531 191.85910 217.71783 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 Cl S O N N 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 -0.056217 0.148544 -0.457623 -0.108174 0.040772 -0.166066 -0.365499 -0.353515 -0.386414 -0.389731 -0.639755 0.601334 -0.563425 0.629995 -0.374716 -0.423642 -0.320273 -0.430817 -0.245771 -0.109707 -0.281377 -0.238716 -0.249619 -0.244223 0.210556 0.239676 0.228870 0.226330 0.238627 0.217539 0.238997 0.239730 0.215576 0.234793 0.253165 0.200479 0.254128 0.255156 0.269806 0.232893 0.257504 0.245928 0.260621 0.231679 0.232580 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 Cl S O N N C C C C C C C C C C C C C C C C C C C -0.056217 0.148544 -0.457623 -0.108174 0.040772 0.044490 0.103047 0.111443 0.070123 0.065575 -0.151798 0.601334 0.146338 0.629995 -0.374716 -0.153836 -0.320273 -0.197924 0.011733 -0.109707 -0.035449 0.021905 -0.017940 -0.011643 0.00000 9.91777964e-01 -1.26990740e+00 7.01280249e-01 3.25869820e+02 -5.48835650e+01 2.18653330e+02 -7.50007647e+00 -1.94187612e+01 2.08505757e+02 -6.9728 -0.0007 -0.0004 0.0009 4.9809 10.1156 19.7075 27.6656 47.8191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9582 27.4018 47.5944 55.0325 81.0640 87.0042 115.4420 144.8676 177.7244 192.5352 207.4575 220.0716 226.6162 238.6713 243.3208 259.2980 281.9323 305.6010 310.4912 342.4193 354.4595 374.4423 385.5915 420.1704 430.9469 438.7126 445.8791 451.5211 486.3044 491.1724 503.9014 506.2353 553.6970 579.6806 614.8902 618.9979 649.8794 666.9400 676.1426 690.1100 719.3152 742.3632 756.5737 764.4676 769.9405 820.2803 829.9646 840.0301 847.9859 869.5867 895.0851 899.8596 934.1228 940.6819 952.9472 958.9633 974.9028 981.1477 1001.2836 1024.4546 1027.8246 1036.0993 1044.0169 1060.0633 1074.6884 1091.1900 1103.2733 1122.0195 1124.0086 1128.5611 1139.2579 1150.3125 1174.1909 1179.8409 1183.6301 1206.5115 1214.1505 1231.0273 1248.5712 1252.0716 1261.4468 1284.5364 1293.9599 1304.3547 1330.8282 1337.4420 1350.4681 1358.3754 1359.0036 1366.7788 1377.2751 1381.0199 1403.0910 1404.9947 1419.8563 1425.3637 1442.7003 1445.4747 1445.9679 1455.1631 1462.9518 1464.9776 1465.7992 1480.0666 1567.7431 1578.7458 1586.4653 1599.4272 2827.9842 2915.3466 2918.7564 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