Gaussian 09 GINC-KIMIK2074 CBGUSER 000250335 EM64L-G09RevD.01 10-Feb-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 377.1614999999997 0 1 AuxInfo=1/0/N:21,24,25,19,20,17,18,16,14,26,27,22,23,15,11,12,13,7,9,10,8,6,1,2,3,4,5/E:(2,3)(4,5)(6,7)(10,11)(12,13)(19,20)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClNNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;;s3s8;s4s8;s7;s8;s5;s7;s11s13;s13s14;s9;s10;s12;s12;s11;s5;s5;s17s19;s18s20;s1s22;s2s23;s6;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28919.inp" -scrdir="/scratch/" chk=000250335.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 000250335 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 25 26 26 27 27 26 27 6 9 29 6 10 30 13 22 23 7 28 11 14 9 10 12 17 18 15 21 19 20 15 16 16 31 32 33 24 34 25 35 24 36 25 37 38 39 40 26 41 42 27 43 44 45 46 47 48 49 50 1.7916 1.7913 1.4937 1.4125 1.0231 1.4938 1.4124 1.0231 1.3975 1.48 1.4796 1.5186 1.1325 1.4086 1.4051 1.4363 1.4363 1.4197 1.3908 1.3908 1.3981 1.4969 1.4286 1.4286 1.4162 1.4209 1.3861 1.0955 1.0854 1.0853 1.4153 1.0838 1.4153 1.0837 1.3762 1.0859 1.3762 1.0859 1.0999 1.1001 1.0985 1.5299 1.1184 1.1179 1.5302 1.1181 1.118 1.091 1.091 1.1085 1.1064 1.1084 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 6 9 6 6 10 13 13 22 3 3 3 4 4 7 6 6 11 9 9 10 3 3 8 4 4 8 7 7 15 8 8 19 5 5 15 7 7 16 11 11 13 13 13 14 9 9 24 10 10 25 12 12 24 12 12 25 11 11 11 38 38 39 5 5 5 26 26 41 5 5 5 27 27 43 17 17 19 18 18 20 1 1 1 22 22 47 2 2 2 23 23 49 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 9 29 29 10 30 30 22 23 23 4 7 28 7 28 28 11 14 14 10 12 12 8 17 17 8 18 18 15 21 21 19 20 20 15 16 16 16 31 31 13 32 32 14 33 33 24 34 34 25 35 35 24 36 36 25 37 37 38 39 40 39 40 40 26 41 42 41 42 42 27 43 44 43 44 44 19 45 45 20 46 46 22 47 48 47 48 48 23 49 50 49 50 50 120.3155 112.4344 115.6917 120.3055 112.4258 115.6923 121.7167 121.7921 116.4889 112.4811 111.3516 105.0597 111.262 105.1008 111.2496 122.1 119.242 118.6579 121.2072 119.3959 119.3949 118.9516 120.4892 120.4748 118.944 120.4943 120.4757 120.2725 121.2386 118.4889 118.9458 118.9454 122.1071 120.7548 120.5777 118.6674 121.9093 119.1226 118.968 120.7916 118.9313 120.2745 119.701 120.9942 119.3025 119.2562 121.4327 119.2981 119.2547 121.433 119.2988 120.3273 118.7325 120.9398 120.3278 118.7295 120.9421 111.6067 111.4845 112.8263 107.547 106.5395 106.4937 111.9917 109.7115 109.4797 109.428 110.6127 105.4057 111.8781 109.7567 109.5441 109.4446 110.5968 105.4177 121.5833 118.1745 120.2419 121.5842 118.174 120.2415 109.9858 107.3502 107.2502 112.2075 111.4211 108.4183 109.9925 107.3407 107.2306 112.1397 111.4325 108.4988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 29 29 29 6 6 29 29 10 10 10 30 30 30 6 6 30 30 22 22 23 23 13 13 13 23 23 23 13 13 13 22 22 22 3 3 4 4 28 28 6 6 14 14 6 6 11 11 10 10 12 12 9 9 12 12 9 9 10 10 3 3 8 8 4 4 8 8 7 7 21 21 7 7 7 15 15 15 8 8 20 20 8 8 19 19 5 5 16 16 5 5 15 15 7 7 31 31 9 9 34 34 10 10 35 35 12 12 36 36 12 12 37 37 5 5 5 41 41 41 42 42 42 5 5 5 43 43 43 44 44 44 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 10 10 10 10 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 11 11 11 11 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 21 21 21 21 21 21 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 16 16 16 16 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 4 7 28 4 7 28 8 17 8 17 3 7 28 3 7 28 8 18 8 18 15 16 15 16 26 41 42 26 41 42 27 43 44 27 43 44 11 14 11 14 11 14 15 21 15 21 16 31 16 31 3 17 3 17 4 18 4 18 19 20 19 20 24 34 24 34 25 35 25 35 13 32 13 32 38 39 40 38 39 40 24 36 24 36 25 37 25 37 11 32 11 32 14 33 14 33 13 33 13 33 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46 1 47 48 1 47 48 1 47 48 2 49 50 2 49 50 2 49 50 -30.5838 95.0888 -144.3696 -172.2797 -46.6071 73.9345 18.3931 -164.9319 158.9155 -24.4096 30.6514 -95.0699 144.412 172.3218 46.6005 -73.9176 -18.5248 164.8307 -159.0174 24.338 179.4198 -0.6532 -0.0185 179.9085 -82.6942 39.0244 154.2415 96.7724 -141.5091 -26.2919 -83.592 38.1027 153.3959 96.9418 -141.3635 -26.0702 117.6451 -62.4457 -116.0089 63.9003 0.8153 -179.2754 -179.9969 0.0416 0.0933 -179.8681 -179.8667 0.086 0.0457 179.9984 -4.0801 179.2444 175.3987 -1.2767 4.1465 -179.2083 -175.3324 1.3128 0.4721 -179.9869 179.9605 -0.4985 -175.0458 3.6351 1.5783 -179.7409 174.99 -3.6598 -1.6029 179.7473 -0.1617 -179.5807 179.8009 0.3818 -59.3132 60.9769 -179.2412 120.7247 -118.9853 0.7967 -0.0053 -179.7566 -179.5311 0.7176 0.0115 179.7563 179.5373 -0.7179 -179.9811 -0.5698 0.0906 179.5019 -179.8818 -0.436 0.0467 179.4925 -0.1155 -179.5707 179.9317 0.4765 -1.1123 179.0969 -179.8217 0.3876 1.1162 -179.0849 179.7952 -0.4059 0.319 -179.8946 -179.9353 -0.1488 -0.3136 179.8916 179.9474 0.1526 -78.3457 41.075 162.8614 159.7732 -80.806 40.9803 44.0757 163.4964 -74.7172 -78.973 40.3965 162.2469 159.153 -81.4776 40.3729 43.4402 162.8097 -75.3399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 117037 LenC2= 19033 LenP2D= 57776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.89D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00285 0.00354 0.00368 0.00480 0.00574 0.00917 0.00965 0.01028 0.01077 0.01289 0.01421 0.01582 0.01662 0.01723 0.01733 0.01792 0.01800 0.01841 0.01888 0.01946 0.01973 0.01996 0.02008 0.02012 0.02045 0.02068 0.02118 0.02126 0.02171 0.02200 0.02221 0.02222 0.02469 0.02695 0.04137 0.04449 0.05139 0.05403 0.05476 0.05512 0.05752 0.05846 0.06039 0.06317 0.06787 0.07089 0.07193 0.09552 0.09692 0.12966 0.13365 0.13603 0.14288 0.14603 0.14911 0.15663 0.15821 0.15937 0.15987 0.16000 0.16001 0.16003 0.16005 0.16016 0.16050 0.16069 0.16096 0.16140 0.16378 0.16584 0.18696 0.19724 0.21244 0.21978 0.22086 0.22217 0.22268 0.22397 0.22642 0.23265 0.23422 0.23726 0.23847 0.24343 0.24844 0.24936 0.25020 0.25396 0.26672 0.27156 0.29043 0.29475 0.29635 0.30135 0.30403 0.31350 0.31541 0.31733 0.31824 0.31901 0.32405 0.32755 0.32829 0.32924 0.33047 0.33077 0.33319 0.33676 0.33779 0.33892 0.34300 0.34693 0.34724 0.34966 0.35291 0.35337 0.35371 0.35541 0.35549 0.35684 0.36189 0.37533 0.37992 0.39213 0.40050 0.40629 0.40762 0.41130 0.41501 0.42323 0.43290 0.43521 0.43708 0.44254 0.44335 0.44593 0.45996 0.46141 0.46301 0.48252 0.48848 0.49300 0.53858 RFO step: Lambda=-6.48431273D-07. 1 2 3 0.00182805 0.00000174 0.00000000 0.00000128 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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2.06077 2.08580 2.09800 2.09898 2.06620 2.12757 2.08914 2.06314 2.13074 2.08815 2.08897 2.12554 2.06867 2.07225 2.07166 2.13919 2.12216 2.12160 2.03942 2.13249 2.08156 2.06913 2.13819 2.04746 2.09753 2.10645 2.11407 2.06266 2.09078 2.09671 2.09569 2.09149 2.09696 2.09472 2.09617 2.08044 2.10655 2.09611 2.08066 2.10639 1.95479 1.96219 1.93390 1.86661 1.87312 1.86832 2.00196 1.92191 1.89542 1.88172 1.91070 1.84580 2.00177 1.92214 1.89670 1.88030 1.91160 1.84493 2.11995 2.07151 2.09172 2.11987 2.07192 2.09140 1.93131 1.83258 1.83491 1.97235 1.94706 1.93732 1.93349 1.83245 1.83435 1.96925 1.94793 1.93825 -0.61265 1.58588 -2.61117 2.90865 -1.17600 0.91013 0.31571 -2.85109 3.07090 -0.09590 0.65931 -1.54854 2.66786 -2.98197 1.09337 -0.97342 -0.40865 2.78488 -3.04127 0.15226 3.13593 -0.00989 -0.00812 3.12925 -1.37107 0.75496 2.76848 1.77289 -2.38426 -0.37074 -1.37828 0.74593 2.75925 1.76094 -2.39804 -0.38472 2.55253 -0.62072 -1.57613 1.53381 0.47394 -2.69931 3.11016 -0.03671 -0.00061 3.13569 -3.10056 0.04087 0.01031 -3.13144 0.01225 -3.10471 3.12325 0.00629 0.03522 3.12618 -3.07577 0.01519 0.00180 -3.12602 3.11257 -0.01525 -3.12152 0.01964 -0.00546 3.13570 3.07977 -0.05560 -0.00916 3.13865 -0.00985 3.13273 3.13686 -0.00375 -1.07695 1.02540 3.11525 2.05941 -2.12142 -0.03157 -0.01082 3.13912 3.11643 -0.01681 0.00951 -3.13891 -3.11775 0.01702 -3.13524 0.00534 0.01038 -3.13223 -3.13821 -0.00110 -0.00064 3.13647 -0.00974 3.13620 3.13201 -0.00523 -0.00368 -3.13987 3.13834 0.00215 0.00348 -3.14097 3.13886 -0.00559 0.01195 -3.13511 -3.13812 -0.00199 -0.00370 3.14078 -3.13836 0.00612 -1.18736 0.86207 3.05947 2.94806 -1.28570 0.91170 0.94803 2.99746 -1.08833 -1.19633 0.85240 3.04929 2.94000 -1.29446 0.90242 0.94129 2.99002 -1.09628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000034 0.009417 0.001828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.813743e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 25 26 26 27 27 26 27 6 9 29 6 10 30 13 22 23 7 28 11 14 9 10 12 17 18 15 21 19 20 15 16 16 31 32 33 24 34 25 35 24 36 25 37 38 39 40 26 41 42 27 43 44 45 46 47 48 49 50 1.8959 1.8955 1.4712 1.4011 1.0197 1.4856 1.402 1.0211 1.4088 1.4692 1.4683 1.5414 1.1068 1.4269 1.4159 1.4396 1.4393 1.4417 1.4092 1.4087 1.4133 1.5248 1.435 1.4345 1.4299 1.4296 1.4047 1.0952 1.0945 1.0934 1.4249 1.0968 1.4244 1.0968 1.3996 1.0955 1.3997 1.0956 1.1069 1.107 1.1032 1.5361 1.1095 1.1026 1.5365 1.1096 1.1026 1.0962 1.0962 1.0991 1.1013 1.0993 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 6 9 6 6 10 13 13 22 3 3 3 4 4 7 6 6 11 9 9 10 3 3 8 4 4 8 7 7 15 8 8 19 5 5 15 7 7 16 11 11 13 13 13 14 9 9 24 10 10 25 12 12 24 12 12 25 11 11 11 38 38 39 5 5 5 26 26 41 5 5 5 27 27 43 17 17 19 18 18 20 1 1 1 22 22 47 2 2 2 23 23 49 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 9 29 29 10 30 30 22 23 23 4 7 28 7 28 28 11 14 14 10 12 12 8 17 17 8 18 18 15 21 21 19 20 20 15 16 16 16 31 31 13 32 32 14 33 33 24 34 34 25 35 35 24 36 36 25 37 37 38 39 40 39 40 40 26 41 42 41 42 42 27 43 44 43 44 44 19 45 45 20 46 46 22 47 48 47 48 48 23 49 50 49 50 50 122.8245 115.9045 117.7776 121.7367 114.9761 116.9564 120.9233 121.2904 117.7862 108.0604 113.6704 107.3614 112.7965 106.457 108.1185 121.106 120.8011 118.0692 119.5108 120.207 120.2593 118.3948 121.896 119.6943 118.1994 122.0826 119.6501 119.6877 121.7842 118.5275 118.7324 118.6894 122.5732 121.6106 121.5307 116.8582 122.188 119.2639 118.5481 122.5088 117.3184 120.1728 120.6831 121.1257 118.1908 119.7953 120.1322 120.0725 119.8303 120.1378 120.0309 120.0992 119.2046 120.6946 120.1079 119.2165 120.6744 111.9926 112.4165 110.8058 106.9565 107.3183 107.0597 114.7076 110.1215 108.6113 107.7977 109.4777 105.7502 114.6682 110.1594 108.6618 107.757 109.5347 105.6817 121.4675 118.6977 119.8341 121.4568 118.7194 119.8236 110.6649 105.0227 105.1327 112.9987 111.5333 111.0057 110.7723 105.0043 105.1066 112.8006 111.6341 111.0476 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 29 29 29 6 6 29 29 10 10 10 30 30 30 6 6 30 30 22 22 23 23 13 13 13 23 23 23 13 13 13 22 22 22 3 3 4 4 28 28 6 6 14 14 6 6 11 11 10 10 12 12 9 9 12 12 9 9 10 10 3 3 8 8 4 4 8 8 7 7 21 21 7 7 7 15 15 15 8 8 20 20 8 8 19 19 5 5 16 16 5 5 15 15 7 7 31 31 9 9 34 34 10 10 35 35 12 12 36 36 12 12 37 37 5 5 5 41 41 41 42 42 42 5 5 5 43 43 43 44 44 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 10 10 10 10 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 11 11 11 11 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 21 21 21 21 21 21 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 16 16 16 16 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 4 7 28 4 7 28 8 17 8 17 3 7 28 3 7 28 8 18 8 18 15 16 15 16 26 41 42 26 41 42 27 43 44 27 43 44 11 14 11 14 11 14 15 21 15 21 16 31 16 31 3 17 3 17 4 18 4 18 19 20 19 20 24 34 24 34 25 35 25 35 13 32 13 32 38 39 40 38 39 40 24 36 24 36 25 37 25 37 11 32 11 32 14 33 14 33 13 33 13 33 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46 1 47 48 1 47 48 1 47 48 2 49 50 2 49 50 2 49 -35.129 90.8803 -149.5946 166.4635 -67.5272 51.9979 18.0368 -163.3744 176.0655 -5.3458 37.9024 -88.6182 152.964 -170.9227 62.5566 -55.8611 -23.5643 159.444 -174.2024 8.8058 179.5727 -0.6882 -0.5277 179.2114 -78.5752 43.2212 158.5885 101.5218 -136.6818 -21.3145 -78.9791 42.7646 158.0991 100.9235 -137.3328 -21.9983 146.2798 -35.5264 -90.2561 87.9377 27.1862 -154.6201 178.1921 -2.0922 -0.0496 179.6661 -177.6512 2.3622 0.5961 -179.3904 0.7352 -177.8855 179.0013 0.3805 2.087 179.1542 -176.1781 0.8891 0.0928 -179.1178 178.3458 -0.8648 -178.9011 1.0901 -0.3302 179.661 176.3919 -3.2358 -0.5574 179.8149 -0.5592 179.4688 179.7158 -0.2562 -61.7308 58.7231 178.474 117.9881 -121.558 -1.8071 -0.6216 179.8366 178.5567 -0.9851 0.5228 -179.8659 -178.6558 0.9555 -179.6408 0.3305 0.6085 -179.4203 -179.8109 -0.0662 -0.0599 179.6848 -0.5443 179.7037 179.4424 -0.3096 -0.2054 -179.896 179.8034 0.1128 0.219 -179.9492 179.8471 -0.3211 0.6887 -179.6241 -179.7764 -0.0892 -0.2034 179.9667 -179.8089 0.3611 -68.115 49.339 175.2205 168.8318 -73.7143 52.1672 54.2537 171.7076 -62.4108 -68.5339 48.8412 174.7033 168.4216 -74.2034 51.6588 53.9168 171.2918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.1614999999997 AuxInfo=1/0/N:21,24,25,19,20,17,18,16,14,26,27,22,23,15,11,12,13,7,9,10,8,6,1,2,3,4,5/E:(2,3)(4,5)(6,7)(10,11)(12,13)(19,20)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClNNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;;s3s8;s4s8;s7;s8;s5;s7;s11s13;s13s14;s9;s10;s12;s12;s11;s5;s5;s17s19;s18s20;s1s22;s2s23;s6;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.962325 0.000000 9.186519 8.730644 0.000000 8.538252 9.351712 2.483800 0.000000 3.324979 3.330515 6.431612 6.429038 0.000000 8.323730 8.363519 1.493747 1.493823 5.748674 0.000000 6.896149 6.922046 2.487784 2.486518 4.230675 1.518561 0.000000 9.447298 10.019464 2.454010 2.453863 7.322037 2.890692 3.751906 0.000000 9.544281 9.389604 1.412454 2.865473 7.018962 2.521160 3.377622 1.436325 0.000000 8.915775 9.972850 2.865621 1.412381 7.015355 2.521037 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3.363536 1.439260 2.487025 0.000000 6.429288 6.095242 3.778757 3.395498 3.780431 2.585434 1.426892 5.070972 4.789299 4.448364 0.000000 9.477605 11.123285 3.762769 3.761303 8.258733 4.345031 5.051173 1.441733 2.497933 2.498267 6.383127 0.000000 4.300775 4.315189 5.202747 5.164981 1.408782 4.429473 2.888646 6.067307 5.823675 5.737420 2.492773 7.079402 0.000000 6.059907 6.421726 2.964844 3.363343 3.756958 2.572145 1.415930 3.718227 3.379144 3.699448 2.437665 4.771714 2.462981 0.000000 5.269301 4.847829 4.927104 4.625740 2.478069 3.877268 2.455783 6.058925 5.806163 5.500209 1.413270 7.252132 1.429867 2.793179 0.000000 4.827008 5.277105 4.343669 4.605391 2.476842 3.877450 2.469222 4.985227 4.717822 4.915696 2.836517 5.885012 1.429568 1.404697 2.436219 0.000000 9.895835 10.092424 2.456688 4.219470 7.863819 3.802189 4.513328 2.463410 1.409214 3.772994 5.911120 2.863184 6.644328 4.220933 6.808748 5.414398 0.000000 8.661188 10.784495 4.223607 2.459280 7.665759 3.799920 4.449756 2.462064 3.772420 1.408665 5.346088 2.862780 6.474468 4.706423 6.269790 5.732419 4.924918 0.000000 10.178828 11.544063 4.256538 4.911623 8.885921 5.188662 5.851961 2.475249 2.855909 3.797032 7.256403 1.434982 7.758709 5.389730 8.069480 6.445396 2.463986 4.297047 0.000000 9.583665 11.857263 4.913928 4.256087 8.794648 5.187240 5.825703 2.474273 3.796255 2.855742 7.027513 1.434488 7.682808 5.589553 7.841346 6.582177 4.296990 2.463576 2.516623 0.000000 7.564790 6.944626 4.348197 3.654286 5.001733 3.026833 2.579358 5.778738 5.522905 4.955859 1.524811 7.166168 3.866174 3.855930 2.526010 4.360532 6.727391 5.781155 8.126814 7.744871 0.000000 2.830083 3.562165 7.234207 7.366922 1.469245 6.711932 5.210076 7.762977 7.569605 7.643515 4.996851 8.471935 2.504136 4.316447 3.824672 2.911753 8.107950 8.220814 8.944449 8.994295 6.337758 0.000000 3.565238 2.831862 7.615317 7.392817 1.468269 6.719583 5.210468 8.526153 8.320754 8.058327 4.333966 9.515486 2.507810 4.970585 2.921078 3.825813 9.132817 8.633931 10.223963 9.997710 5.215133 2.515114 0.000000 10.369722 11.067725 3.748457 5.077593 8.704703 4.963513 5.623116 2.830461 2.451916 4.269274 7.048326 2.456068 7.562526 5.153325 7.870293 6.235757 1.424928 5.120088 1.399552 3.783794 7.929785 8.776072 10.046733 0.000000 9.195010 11.694972 5.081310 3.749478 8.520726 4.960924 5.569393 2.829292 4.268755 2.451442 6.579871 2.455901 7.408800 5.552525 7.405975 6.507603 5.120324 1.424427 3.784143 1.399731 7.145089 8.873541 9.591008 4.911115 0.000000 1.895855 4.983156 7.627795 7.462251 2.530820 7.087388 5.674138 7.670482 7.740598 7.509595 5.616955 8.182070 3.283080 4.682940 4.575772 3.387724 8.305756 7.849095 8.712736 8.490792 6.979119 1.536111 3.489307 8.768833 8.331545 0.000000 4.986146 1.895494 7.947189 8.016231 2.529759 7.125431 5.682296 9.234348 8.816426 8.835127 4.703844 10.326242 3.290703 5.593440 3.404150 4.578274 9.557563 9.573705 10.952100 10.957191 5.374423 3.483668 1.536476 10.599872 10.609197 4.760944 0.000000 8.843501 8.434803 2.088351 2.088905 6.288856 1.106803 2.159172 3.834888 3.347517 3.352261 2.681729 5.274384 4.904034 3.422415 4.076118 4.605134 4.536214 4.544462 6.092457 6.095344 2.570289 7.311372 6.985870 5.781472 5.787936 7.824488 7.210709 0.000000 9.296209 8.553914 1.019687 3.317571 6.648486 2.124839 2.876307 3.354941 2.081910 3.833527 3.993342 4.573242 5.323783 3.256933 5.061766 4.515187 2.639122 5.242148 4.831675 5.815885 4.542940 7.297234 7.659818 4.053564 6.073381 7.868467 7.808559 2.410983 0.000000 8.240682 9.285542 3.316656 1.021086 6.499740 2.128499 2.825512 3.348360 3.828122 2.075151 3.289554 4.567022 5.191827 3.815472 4.479193 4.880371 5.237121 2.633298 5.810180 4.825226 3.284955 7.453110 7.203274 6.067820 4.047287 7.512404 7.870465 2.419659 4.163690 0.000000 6.664160 7.231411 2.652569 3.425028 4.629020 2.765632 2.172612 3.033157 2.645149 3.400782 3.432507 3.927639 3.444544 1.095152 3.888232 2.154735 3.304346 4.452633 4.385427 4.874979 4.746144 4.934754 5.935769 4.120628 5.081300 5.146309 6.570747 3.760004 3.002731 4.097460 0.000000 5.375577 4.586371 5.864743 5.422699 2.730200 4.732331 3.430675 7.056213 6.821599 6.390722 2.148299 8.272137 2.194483 3.887246 1.094540 3.439546 7.851213 7.081999 9.132833 8.803888 2.669198 4.194174 2.576111 8.940967 8.271432 5.013616 2.875444 4.746914 5.961746 5.125762 4.982338 0.000000 4.584007 5.386112 4.956537 5.378748 2.744303 4.721201 3.439847 5.325325 5.083679 5.455701 3.929122 6.002559 2.203448 2.149385 3.444534 1.093404 5.560459 6.197927 6.398196 6.688339 5.453516 2.582301 4.207645 6.197614 6.767832 2.874463 5.021611 5.537014 5.102922 5.733844 2.444606 4.371921 0.000000 10.274989 9.902935 2.710881 4.865124 7.996449 4.151130 4.784204 3.461322 2.177272 4.660836 6.103693 3.959852 6.810635 4.514349 6.965953 5.635250 1.096762 5.901873 3.450996 5.393719 6.891492 8.242553 9.233966 2.190784 6.191497 8.617568 9.492237 4.721902 2.459005 5.868440 3.689947 7.976974 5.780456 0.000000 8.592924 10.868956 4.870171 2.715247 7.726817 4.148910 4.702049 3.460192 4.660610 2.176833 5.333764 3.959430 6.581451 5.138271 6.226490 6.057142 5.902093 1.096755 5.393750 3.450385 5.576076 8.397770 8.544258 6.191356 2.189879 8.003798 9.516286 4.733367 5.873344 2.455151 5.096768 6.908336 6.620117 6.828647 0.000000 10.742647 12.386918 5.352043 5.890068 9.697340 6.256630 6.876222 3.466975 3.951426 4.682112 8.269745 2.189394 8.637174 6.335289 9.027298 7.297935 3.458106 4.944119 1.095522 2.753487 9.166269 9.644774 11.062884 2.173530 4.144695 9.293129 11.851430 7.169129 5.912707 6.740859 5.314780 10.093781 7.144225 4.355757 6.023522 0.000000 10.176524 12.681838 5.892296 5.351421 9.613472 6.255504 6.853885 3.466310 4.681556 3.951281 8.068281 2.189105 8.568837 6.507665 8.822634 7.420237 4.944277 3.457579 2.753514 1.095553 8.826901 9.691754 10.852853 4.144481 2.173505 9.084198 11.856465 7.171619 6.746828 5.906310 5.728670 9.795093 7.407499 6.023819 4.354875 2.535765 0.000000 8.474218 7.284526 4.149546 3.913206 5.684107 3.044170 2.930265 5.939326 5.464217 5.271909 2.194206 7.372391 4.525661 4.248413 3.259749 4.894923 6.574421 6.253177 8.221443 8.091750 1.106940 6.984578 5.920720 7.871505 7.604976 7.753625 5.847279 2.273774 4.152868 3.722077 5.028828 3.424191 5.965392 6.597305 6.149814 9.295442 9.180123 0.000000 7.943412 7.916240 4.407055 3.154835 5.710134 2.980953 2.917453 5.497950 5.470328 4.471296 2.199495 6.852821 4.545333 4.246144 3.285317 4.903470 6.782389 5.128118 7.941205 7.279070 1.106975 7.004085 5.959011 7.899310 6.537247 7.448932 6.291288 2.528111 4.802514 2.548341 5.023198 3.463552 5.974117 7.085245 4.784344 8.951205 8.364852 1.779171 0.000000 7.417360 6.578731 5.426270 4.679146 4.924427 4.115675 3.486376 6.821619 6.594036 5.949258 2.176477 8.184833 4.030062 4.613949 2.600387 4.838740 7.780724 6.665324 9.164068 8.702214 1.103179 6.354077 4.821269 8.979172 8.032548 7.058566 4.873234 3.659548 5.568994 4.197166 5.595354 2.270997 5.916768 7.916652 6.351816 10.191064 9.774756 1.780266 1.777334 0.000000 3.796389 3.806662 6.798636 7.266363 2.123932 6.493018 5.060360 7.399483 7.067220 7.479037 5.086590 8.066010 2.709401 3.999778 4.095916 2.664328 7.442787 8.178667 8.381102 8.721912 6.510755 1.109453 3.342112 8.093341 8.766610 2.152290 4.012496 7.138616 6.771816 7.501937 4.453156 4.647264 2.081803 7.495003 8.493544 9.073708 9.392153 7.026457 7.217592 6.670707 0.000000 2.948225 2.945162 8.219696 8.400857 2.099592 7.693903 6.174064 8.848317 8.605136 8.727528 5.830260 9.561672 3.373582 5.345341 4.559056 3.946926 9.101877 9.306530 9.997922 10.091076 7.078394 1.102553 2.555036 9.784351 9.967808 2.169036 3.287507 8.224225 8.213789 8.455570 5.978823 4.724027 3.622607 9.169918 9.452097 10.686519 10.774771 7.696703 7.808175 6.966058 1.763685 0.000000 3.815080 3.796667 7.556009 7.018791 2.123634 6.490491 5.056894 8.401401 8.311053 7.757469 4.008335 9.438424 2.713219 5.058084 2.672922 4.100849 9.262206 8.237298 10.280376 9.822353 4.675042 3.345839 1.109554 10.195367 9.271398 4.025192 2.152145 6.685165 7.696504 6.687548 6.085606 2.077900 4.665592 9.441206 8.018382 11.138159 10.713893 5.495309 5.306070 4.161874 4.203861 3.545707 0.000000 2.951274 2.948657 8.566612 8.285231 2.099453 7.692378 6.172262 9.312378 9.179979 8.853445 5.361538 10.208715 3.375065 5.804735 3.953965 4.557664 9.955326 9.329472 10.902984 10.613920 6.254765 2.557919 1.102637 10.783622 10.204085 3.295272 2.170151 8.018158 8.640234 8.078791 6.703822 3.616265 4.737381 10.087125 9.222063 11.681872 11.410834 7.000420 6.938626 5.830324 3.546158 2.251338 1.763035 0.000000 11.067458 11.586846 4.627617 6.142424 9.402710 5.926641 6.531100 3.926620 3.435535 5.365336 7.947161 3.450599 8.324500 5.977193 8.712453 6.968142 2.175391 6.193685 2.164954 4.676755 8.858770 9.366831 10.773071 1.096239 5.894032 9.389420 11.268704 6.698859 4.757815 7.141457 4.924380 9.787403 6.823075 2.500943 7.272055 2.504158 4.856606 8.743420 8.891411 9.898945 8.595919 10.329611 11.002610 11.486184 0.000000 9.510692 12.411224 6.146604 4.629323 9.162348 5.923503 6.465558 3.925432 5.364855 3.435079 7.366218 3.450272 8.127390 6.453177 8.124765 7.302935 6.193907 2.175167 4.676885 2.164989 7.875330 9.490164 10.176231 5.893898 1.096223 8.814384 11.278351 6.706983 7.147024 4.752251 6.042999 8.929418 7.535774 7.272230 2.500108 4.856536 2.503845 8.408917 7.191151 8.693901 9.466254 10.567144 9.797637 10.721480 6.828817 0.000000 2.425414 5.713847 6.886845 6.566760 2.774908 6.332473 5.011814 6.716648 6.912946 6.519344 5.109406 7.192907 3.054397 4.010000 4.271968 2.890543 7.546275 6.791483 7.800941 7.435202 6.490452 2.210680 3.898127 7.961032 7.244335 1.099143 5.233892 7.141123 7.238346 6.625980 4.407703 4.861805 2.438957 7.963874 6.960016 8.377805 8.036139 7.297456 6.837583 6.692255 2.617564 3.103119 4.215069 3.926958 8.645507 7.715581 0.000000 2.428456 5.474390 8.249529 8.237724 3.475882 7.859242 6.496787 8.169919 8.229796 8.155651 6.575501 8.532897 4.227186 5.369925 5.582317 4.114994 8.643022 8.476799 8.924880 8.840087 7.984242 2.194201 4.420330 8.977396 8.810449 1.101348 5.572844 8.655172 8.462355 8.368518 5.662331 6.060316 3.363700 8.938545 8.716692 9.409375 9.328819 8.714725 8.459107 8.108464 2.456385 2.543709 5.054366 4.107679 9.499774 9.275725 1.813544 0.000000 5.710440 2.424947 7.167908 7.390552 2.767596 6.383310 5.020240 8.663692 8.135275 8.298288 4.030852 9.831464 3.058155 5.081581 2.907004 4.269899 8.872086 9.150275 10.433961 10.554109 4.627178 3.883886 2.208715 9.998337 10.240705 5.225526 1.099331 6.375009 6.954933 7.294918 6.067434 2.442843 4.860226 8.742993 9.133313 11.382197 11.493533 4.956144 5.628749 4.193708 4.191320 3.912329 2.618144 3.102148 10.664811 10.977754 5.537689 6.063556 0.000000 5.486196 2.427817 8.805592 8.729296 3.475480 7.891650 6.498829 10.117313 9.734479 9.618549 5.379607 11.243265 4.232539 6.547424 4.127469 5.583985 10.534358 10.303933 11.930094 11.824753 5.810030 4.419266 2.195860 11.603325 11.390060 5.579286 1.101446 7.878944 8.677606 8.484704 7.560736 3.363064 6.069538 10.474080 10.152802 12.840917 12.742649 6.286246 6.690338 5.125368 5.045401 4.105482 2.454649 2.549293 12.298700 12.015825 6.077927 6.398651 1.814235 0.000000 0.2680447 0.0757675 0.0706901 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= 315 315 315 315 315 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 117037 LenC2= 19056 LenP2D= 57635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.25D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 316 316 316 317 317 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1934.57864826126 -1934.69542061839 -0.116772357135 -1934.87893548039 -0.183514862000 -1934.09443827536 0.784497205028 -1934.87702995721 -0.782591681851 -1934.97514771848 -0.098117761267 -1934.97568980340 -0.000542084915 -1934.97580660679 -0.000116803392 -1934.97582385264 -0.000017245855 -1934.97609091338 -0.000267060736 -1934.97610729530 -0.000016381919 -1934.97610472788 0.000002567418 -1934.97610771639 -0.000002988509 -1934.97610780788 -0.000000091488 -1934.97610781022 -0.000000002348 -1934.97610781046 -0.000000000232 -1934.97610781052 -0.000000000063 -1934.97610781055 -0.000000000027 -1934.97610781 18 1.928073341019e+03 -9.834157841743e+03 3.326496336074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23867572e+00 -3.14615699e-01 -5.51003822e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029931738 0.017743828 -0.015259001 0.016474323 -0.003824037 0.034128979 -0.004393374 0.016485472 -0.000795706 -0.003964124 -0.007783251 0.014549716 0.017725844 0.005556717 0.007322143 -0.001633066 -0.012335591 -0.019324331 -0.004389491 -0.002605443 -0.003704999 0.004840846 -0.004026432 -0.006587104 0.009443045 -0.003075246 -0.015231904 0.009680665 -0.012129829 -0.009456040 0.003323541 -0.001852168 -0.003653359 -0.006494549 0.004425298 0.007368890 0.010401482 0.003768525 0.005383129 -0.011933205 0.002670386 0.005722198 0.000157116 0.002269794 0.003377529 0.003991413 0.001394150 0.002291389 -0.004232966 -0.000029054 0.005459870 -0.004486255 0.004819996 0.002471746 -0.006683214 0.013204608 -0.001842516 -0.006020772 -0.007650849 0.011384756 -0.000294190 -0.006859039 -0.011136679 -0.004994032 -0.009826469 0.003641711 -0.005469391 0.006738600 -0.007271306 0.002991617 -0.013668761 0.008024688 0.002052477 0.013210095 -0.008984711 -0.030604043 -0.003822317 0.015469733 -0.010029998 -0.008287368 -0.031920494 0.003882891 0.008661266 0.013404521 -0.001269807 -0.001386389 -0.001851936 -0.001253376 -0.001120873 -0.001962635 0.000110685 0.000208794 0.000338495 0.003082369 -0.002707419 -0.002883594 -0.000607081 0.003084925 0.003427682 0.003861412 -0.007539272 -0.000437085 0.003588401 0.002997931 -0.007174226 -0.004650106 0.002321433 0.004197134 -0.004661281 0.002602046 0.004005063 -0.002640320 -0.003552169 -0.001251808 -0.002841106 0.000336915 -0.003701899 0.004134296 0.000736982 0.001007592 0.004702199 0.002265477 -0.004590836 -0.007906709 0.002498652 -0.005248255 0.000781639 -0.000502881 0.006565608 -0.006914014 -0.007037802 -0.000860049 -0.001505371 -0.001419024 0.003111005 -0.001647361 0.003353339 0.000079687 0.003048619 -0.003291977 0.003530070 0.001315313 -0.001490341 -0.001091893 0.002423936 0.004912901 -0.001244126 -0.000426668 0.001555870 0.001203156 0.034128979 0.008403553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1934.99548177228 -1934.99562525403 -0.000143481750 -1934.99561943542 0.000005818611 -1934.99563002915 -0.000010593734 -1934.99579269161 -0.000162662456 -1934.99580336091 -0.000010669304 -1934.99579759398 0.000005766930 -1934.99580391158 -0.000006317598 -1934.99580417879 -0.000000267208 -1934.99580418040 -0.000000001613 -1934.99580418071 -0.000000000310 -1934.99580418068 0.000000000026 -1934.99580418076 -0.000000000078 -1934.99580418 13 1.927169948243e+03 -9.802183804993e+03 3.311148650613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 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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323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22405 0.97390 1.01244 1.08085 0.92743 1.79555 1.79411 1.79779 0.22837 0.22840 0.22813 0.82638 0.80864 0.85556 0.83932 0.82536 0.87829 0.74383 1.22404 0.97391 1.01242 1.08108 0.92740 1.79931 1.80137 1.78677 0.22804 0.22792 0.22892 0.87452 0.90006 0.71605 0.91652 0.96759 0.65619 1.15906 0.83121 0.80780 0.76608 1.07394 0.99501 1.05788 0.28491 0.20528 0.24048 1.15912 0.83114 0.81546 0.76116 1.07263 1.02960 1.00875 0.29770 0.20410 0.20508 1.15907 0.83120 0.80483 0.72308 0.94877 1.18558 0.96561 0.05661 0.38663 0.07817 1.17437 0.81400 0.72669 0.70202 0.85144 0.84731 0.86862 0.04299 0.16467 0.17004 1.17434 0.81386 0.74634 0.41208 0.88022 0.82592 0.89790 -0.14666 0.14959 -0.13928 1.17420 0.81380 0.74138 0.46629 0.87183 0.89132 0.89057 0.11080 -0.01493 0.01682 1.17437 0.81389 0.76345 0.32056 0.81354 0.89091 0.87373 0.11012 -0.07898 -0.00944 1.17436 0.81389 0.76421 0.32220 0.81157 0.89423 0.87329 0.11758 -0.04683 -0.04016 1.17440 0.81382 0.75073 0.44817 0.91500 0.78106 0.87767 -0.13506 0.17506 -0.08748 1.17437 0.81381 0.75700 0.44342 0.82477 0.89701 0.88098 -0.05721 -0.11599 -0.09836 1.17441 0.81405 0.76578 0.32156 0.84937 0.80080 0.91877 -0.11489 0.14018 -0.15590 1.17437 0.81390 0.75082 0.57801 0.93218 0.76903 0.91404 0.13719 0.19671 0.11952 1.17429 0.81397 0.74171 0.55811 0.91997 0.83383 0.88980 0.18035 0.28280 0.20410 1.17429 0.81406 0.74235 0.55381 0.89964 0.83341 0.90976 0.07040 0.26311 0.16029 1.17428 0.81417 0.73919 0.54437 0.86528 0.90544 0.87332 0.20651 0.20890 0.14356 1.17428 0.81416 0.74015 0.54433 0.86454 0.88024 0.89813 0.20782 0.12132 0.21257 1.17432 0.81406 0.74460 0.56336 0.85117 0.89891 0.87865 0.23837 0.18193 0.15932 1.17432 0.81406 0.74489 0.55939 0.85197 0.88709 0.88961 0.24158 0.13748 0.19780 1.17419 0.81426 0.72193 0.74387 0.93296 0.91649 0.88030 0.26882 0.22482 0.17108 1.17430 0.81426 0.73392 0.62171 0.96842 0.86860 0.80791 0.25214 0.07054 0.10428 1.17430 0.81426 0.73381 0.62146 0.83770 0.89725 0.91026 0.11390 0.09569 0.21972 1.17442 0.81414 0.75490 0.51827 0.82039 0.89711 0.88449 0.14482 0.03522 0.16338 1.17442 0.81414 0.75498 0.52116 0.81901 0.90277 0.88026 0.13833 0.15544 0.04848 1.17448 0.81408 0.73593 0.77221 0.86787 0.81199 0.89898 0.18199 0.09202 0.20579 1.17448 0.81408 0.73587 0.77174 0.91832 0.92012 0.74000 0.21753 0.15177 0.11279 0.52027 0.23554 0.49860 0.21326 0.50086 0.21984 0.51481 0.22669 0.51994 0.25653 0.51878 0.25548 0.51547 0.26553 0.51545 0.26940 0.51610 0.25005 0.51616 0.25032 0.50867 0.25714 0.51073 0.27046 0.51247 0.25020 0.51088 0.25267 0.51034 0.21615 0.51101 0.25405 0.51014 0.21364 0.51697 0.26629 0.51697 0.26658 0.50988 0.19602 0.50949 0.22723 0.51035 0.19956 0.50959 0.22830 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.068390 -0.065951 -0.421665 -0.384730 -0.139541 -0.362136 0.385679 0.037933 0.327856 0.315650 0.286644 0.480221 0.485858 -0.385777 -0.598914 -0.421102 -0.475017 -0.457548 -0.504714 -0.498177 -0.848719 -0.416090 -0.418356 -0.207139 -0.208967 -0.555340 -0.556706 0.244195 0.288133 0.279299 0.258502 0.223535 0.225736 0.219005 0.215151 0.233847 0.233524 0.234182 0.218809 0.237327 0.236448 0.273505 0.234938 0.276225 0.216741 0.216456 0.294101 0.263273 0.290092 0.262114 0.00000 1.14502970e+00 -6.42511558e-01 -7.20119603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9104 -1.6331 -1.8304 3.8062 -193.6079 -175.5004 -155.6985 -3.7509 -12.5896 3.2943 -18.6723 -0.5648 19.2371 -3.7509 -12.5896 3.2943 -270.0987 -109.9644 -52.0082 -165.9175 12.7941 -52.7567 -74.0738 -10.6981 -26.4298 29.2505 -16510.1809 -2988.6888 -2262.2348 -359.6991 -1084.6078 -456.0182 -327.9730 -346.2703 -248.0374 -3306.9919 -2845.7686 -846.6712 -32.4834 -189.2985 -64.9633 0 -1934.9958042 3.301E-9 5.613E-5 -13.8823838,-0.4199403,14.3023241,-2.7887255,-9.3600295,2.4492484 C01 [X(C22H23Cl2N3)] 1.1450297 -0.6425116 -0.7201196 @ 0.000006227 0.000037681 -0.000046512 0.000012466 -0.000014648 0.000045530 -0.000048488 0.000128221 -0.000112937 0.000076445 0.000057374 0.000255651 -0.000031069 0.000044382 -0.000056013 -0.000173429 -0.000050229 -0.000094979 0.000032803 0.000068540 0.000083165 0.000023466 0.000017917 -0.000001816 -0.000049535 -0.000026118 0.000136203 0.000061476 -0.000104926 -0.000119248 0.000031961 0.000033482 -0.000022960 0.000082360 -0.000042238 -0.000102863 -0.000032295 -0.000035609 0.000045770 -0.000033839 -0.000070798 -0.000070900 0.000046928 -0.000050873 -0.000038352 -0.000056993 0.000054705 0.000014064 0.000065020 -0.000029056 -0.000097798 0.000026241 -0.000044672 -0.000033787 0.000008369 -0.000052155 0.000055974 -0.000031629 0.000058016 -0.000004937 -0.000017765 -0.000016492 0.000110240 0.000050551 0.000099199 0.000040472 0.000104454 -0.000083140 0.000120554 -0.000082882 0.000098747 0.000024783 -0.000002813 -0.000008382 0.000024191 0.000015042 -0.000162423 0.000042234 -0.000120069 0.000089851 -0.000062192 0.000017955 -0.000034052 0.000005632 0.000047773 0.000025550 0.000002683 -0.000034263 -0.000062869 0.000045301 -0.000033462 0.000013717 0.000011266 -0.000006270 0.000028712 -0.000008913 0.000000406 0.000009808 -0.000030727 0.000000024 0.000003531 0.000017768 -0.000019286 0.000015915 -0.000003623 -0.000012288 0.000014071 -0.000017817 0.000002886 -0.000015440 0.000010901 -0.000000185 -0.000004504 -0.000014220 0.000010542 -0.000020388 -0.000032360 0.000014288 0.000000217 -0.000025891 0.000045407 0.000002166 -0.000043609 0.000023758 -0.000007909 0.000019726 -0.000041135 -0.000020028 -0.000045190 0.000002095 -0.000007945 0.000000455 0.000012155 -0.000012713 0.000000211 0.000003706 -0.000001753 -0.000026271 -0.000010206 0.000029937 -0.000002080 -0.000030656 0.000047568 -0.000010089 0.000051379 -0.000019535 0.000012394 -0.000007626 0.000019586 0.000000919 377.1614999999997 AuxInfo=1/0/N:21,24,25,19,20,17,18,16,14,26,27,22,23,15,11,12,13,7,9,10,8,6,1,2,3,4,5/E:(2,3)(4,5)(6,7)(10,11)(12,13)(19,20)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClNNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;;s3s8;s4s8;s7;s8;s5;s7;s11s13;s13s14;s9;s10;s12;s12;s11;s5;s5;s17s19;s18s20;s1s22;s2s23;s6;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000250335 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H23Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.1614999999997 0 1 AuxInfo=1/0/N:21,24,25,19,20,17,18,16,14,26,27,22,23,15,11,12,13,7,9,10,8,6,1,2,3,4,5/E:(2,3)(4,5)(6,7)(10,11)(12,13)(19,20)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClNNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;;s3s8;s4s8;s7;s8;s5;s7;s11s13;s13s14;s9;s10;s12;s12;s11;s5;s5;s17s19;s18s20;s1s22;s2s23;s6;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30737.inp" -scrdir="/scratch/" chk=000250335-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 000250335 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000085 0.073148 0.019000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.404215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2628.8693841739 332 764 332 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.1614999999997 AuxInfo=1/0/N:21,24,25,19,20,17,18,16,14,26,27,22,23,15,11,12,13,7,9,10,8,6,1,2,3,4,5/E:(2,3)(4,5)(6,7)(10,11)(12,13)(19,20)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClNNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;;s3s8;s4s8;s7;s8;s5;s7;s11s13;s13s14;s9;s10;s12;s12;s11;s5;s5;s17s19;s18s20;s1s22;s2s23;s6;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.440618 0.000000 8.977794 8.825212 0.000000 8.407581 9.275515 2.393002 0.000000 3.333389 3.339392 6.575450 6.529705 0.000000 8.203569 8.260745 1.471197 1.485566 5.838178 0.000000 6.786575 6.807788 2.522141 2.521364 4.297419 1.541401 0.000000 8.942923 10.137593 2.440055 2.438085 7.348762 2.909878 3.744643 0.000000 9.172088 9.585758 1.401062 2.811344 7.134694 2.522311 3.398510 1.439630 0.000000 8.531316 9.969491 2.814976 1.402037 7.036772 2.522659 3.363536 1.439260 2.487024 0.000000 6.429287 6.095242 3.778758 3.395498 3.780430 2.585434 1.426892 5.070972 4.789299 4.448364 0.000000 9.477604 11.123285 3.762769 3.761302 8.258733 4.345030 5.051172 1.441733 2.497933 2.498266 6.383126 0.000000 4.300775 4.315189 5.202747 5.164981 1.408782 4.429473 2.888646 6.067307 5.823674 5.737420 2.492772 7.079402 0.000000 6.059907 6.421726 2.964844 3.363343 3.756957 2.572146 1.415931 3.718227 3.379144 3.699448 2.437665 4.771713 2.462980 0.000000 5.269301 4.847829 4.927104 4.625740 2.478069 3.877268 2.455783 6.058925 5.806163 5.500209 1.413270 7.252131 1.429867 2.793179 0.000000 4.827008 5.277105 4.343669 4.605390 2.476842 3.877450 2.469223 4.985227 4.717822 4.915696 2.836516 5.885011 1.429568 1.404697 2.436219 0.000000 9.895835 10.092425 2.456688 4.219470 7.863818 3.802189 4.513328 2.463410 1.409214 3.772994 5.911121 2.863184 6.644328 4.220934 6.808748 5.414398 0.000000 8.661189 10.784496 4.223607 2.459280 7.665760 3.799920 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8.434803 2.088351 2.088906 6.288856 1.106803 2.159172 3.834888 3.347517 3.352261 2.681729 5.274384 4.904034 3.422415 4.076118 4.605133 4.536214 4.544462 6.092457 6.095344 2.570289 7.311372 6.985870 5.781472 5.787936 7.824488 7.210709 0.000000 9.296209 8.553914 1.019686 3.317571 6.648485 2.124838 2.876306 3.354941 2.081910 3.833526 3.993342 4.573241 5.323783 3.256933 5.061766 4.515187 2.639122 5.242148 4.831675 5.815885 4.542940 7.297234 7.659818 4.053564 6.073381 7.868467 7.808558 2.410982 0.000000 8.240682 9.285542 3.316657 1.021086 6.499739 2.128499 2.825512 3.348361 3.828122 2.075151 3.289554 4.567022 5.191827 3.815473 4.479193 4.880371 5.237122 2.633299 5.810181 4.825227 3.284955 7.453110 7.203274 6.067820 4.047287 7.512404 7.870464 2.419659 4.163689 0.000000 6.664160 7.231411 2.652569 3.425028 4.629020 2.765631 2.172613 3.033156 2.645148 3.400782 3.432507 3.927639 3.444544 1.095152 3.888232 2.154735 3.304347 4.452633 4.385427 4.874979 4.746144 4.934754 5.935769 4.120627 5.081300 5.146309 6.570746 3.760004 3.002731 4.097460 0.000000 5.375578 4.586371 5.864743 5.422699 2.730200 4.732331 3.430675 7.056212 6.821598 6.390721 2.148298 8.272136 2.194482 3.887246 1.094540 3.439546 7.851213 7.081999 9.132833 8.803887 2.669198 4.194174 2.576112 8.940966 8.271431 5.013615 2.875444 4.746914 5.961745 5.125761 4.982337 0.000000 4.584008 5.386113 4.956537 5.378747 2.744304 4.721201 3.439847 5.325324 5.083679 5.455701 3.929121 6.002558 2.203448 2.149384 3.444534 1.093405 5.560458 6.197928 6.398196 6.688339 5.453517 2.582302 4.207645 6.197613 6.767832 2.874463 5.021611 5.537013 5.102921 5.733844 2.444606 4.371921 0.000000 10.274989 9.902935 2.710881 4.865124 7.996449 4.151130 4.784204 3.461322 2.177272 4.660835 6.103692 3.959851 6.810635 4.514349 6.965953 5.635250 1.096762 5.901874 3.450996 5.393719 6.891492 8.242553 9.233966 2.190784 6.191497 8.617568 9.492237 4.721901 2.459005 5.868440 3.689947 7.976973 5.780455 0.000000 8.592925 10.868956 4.870172 2.715247 7.726818 4.148910 4.702049 3.460193 4.660610 2.176834 5.333764 3.959430 6.581452 5.138272 6.226491 6.057143 5.902094 1.096756 5.393751 3.450385 5.576077 8.397771 8.544259 6.191357 2.189879 8.003799 9.516287 4.733367 5.873344 2.455152 5.096768 6.908336 6.620117 6.828648 0.000000 10.742647 12.386919 5.352044 5.890068 9.697340 6.256630 6.876222 3.466975 3.951427 4.682112 8.269745 2.189395 8.637175 6.335290 9.027298 7.297935 3.458106 4.944120 1.095522 2.753487 9.166270 9.644775 11.062884 2.173531 4.144695 9.293130 11.851430 7.169129 5.912707 6.740860 5.314781 10.093781 7.144225 4.355757 6.023523 0.000000 10.176524 12.681838 5.892296 5.351420 9.613472 6.255503 6.853885 3.466309 4.681556 3.951281 8.068281 2.189105 8.568837 6.507664 8.822634 7.420237 4.944277 3.457578 2.753514 1.095552 8.826901 9.691754 10.852853 4.144480 2.173505 9.084198 11.856464 7.171618 6.746827 5.906310 5.728669 9.795092 7.407498 6.023818 4.354875 2.535764 0.000000 8.474218 7.284526 4.149546 3.913206 5.684107 3.044170 2.930265 5.939325 5.464216 5.271908 2.194206 7.372391 4.525662 4.248413 3.259749 4.894923 6.574421 6.253177 8.221443 8.091750 1.106940 6.984578 5.920721 7.871505 7.604975 7.753625 5.847279 2.273774 4.152867 3.722076 5.028827 3.424191 5.965392 6.597305 6.149814 9.295442 9.180122 0.000000 7.943412 7.916240 4.407056 3.154835 5.710134 2.980953 2.917453 5.497950 5.470328 4.471296 2.199496 6.852820 4.545334 4.246144 3.285318 4.903470 6.782389 5.128118 7.941206 7.279071 1.106976 7.004085 5.959011 7.899310 6.537246 7.448932 6.291289 2.528112 4.802513 2.548341 5.023198 3.463552 5.974117 7.085245 4.784344 8.951206 8.364852 1.779172 0.000000 7.417360 6.578732 5.426270 4.679146 4.924426 4.115676 3.486376 6.821619 6.594036 5.949258 2.176477 8.184832 4.030063 4.613950 2.600388 4.838740 7.780724 6.665325 9.164069 8.702215 1.103179 6.354077 4.821269 8.979172 8.032548 7.058567 4.873234 3.659548 5.568994 4.197165 5.595354 2.270997 5.916768 7.916652 6.351817 10.191065 9.774756 1.780266 1.777334 0.000000 3.796390 3.806662 6.798636 7.266362 2.123933 6.493018 5.060361 7.399483 7.067219 7.479037 5.086590 8.066010 2.709401 3.999777 4.095916 2.664328 7.442787 8.178668 8.381101 8.721913 6.510755 1.109454 3.342112 8.093340 8.766611 2.152290 4.012497 7.138615 6.771816 7.501937 4.453156 4.647264 2.081803 7.495002 8.493545 9.073709 9.392152 7.026457 7.217593 6.670708 0.000000 2.948225 2.945163 8.219696 8.400857 2.099593 7.693903 6.174065 8.848317 8.605136 8.727528 5.830260 9.561672 3.373582 5.345341 4.559056 3.946926 9.101877 9.306531 9.997923 10.091076 7.078395 1.102553 2.555035 9.784351 9.967809 2.169036 3.287507 8.224225 8.213790 8.455571 5.978824 4.724027 3.622608 9.169918 9.452097 10.686520 10.774771 7.696703 7.808176 6.966059 1.763686 0.000000 3.815080 3.796667 7.556008 7.018790 2.123633 6.490491 5.056894 8.401400 8.311052 7.757469 4.008335 9.438423 2.713219 5.058083 2.672922 4.100849 9.262206 8.237298 10.280376 9.822353 4.675042 3.345839 1.109554 10.195366 9.271398 4.025192 2.152145 6.685164 7.696503 6.687547 6.085606 2.077899 4.665592 9.441205 8.018382 11.138159 10.713893 5.495309 5.306069 4.161874 4.203861 3.545707 0.000000 2.951274 2.948657 8.566612 8.285230 2.099453 7.692378 6.172262 9.312378 9.179978 8.853445 5.361538 10.208715 3.375065 5.804734 3.953965 4.557664 9.955326 9.329472 10.902984 10.613920 6.254765 2.557918 1.102637 10.783621 10.204085 3.295271 2.170151 8.018157 8.640233 8.078791 6.703822 3.616265 4.737381 10.087125 9.222064 11.681872 11.410833 7.000421 6.938626 5.830324 3.546158 2.251338 1.763035 0.000000 11.067458 11.586847 4.627617 6.142424 9.402710 5.926641 6.531100 3.926620 3.435535 5.365336 7.947161 3.450599 8.324500 5.977193 8.712453 6.968142 2.175391 6.193686 2.164954 4.676755 8.858771 9.366831 10.773071 1.096239 5.894032 9.389420 11.268704 6.698859 4.757815 7.141458 4.924380 9.787402 6.823074 2.500944 7.272056 2.504158 4.856605 8.743421 8.891412 9.898945 8.595918 10.329611 11.002610 11.486183 0.000000 9.510692 12.411225 6.146605 4.629323 9.162348 5.923503 6.465558 3.925432 5.364855 3.435080 7.366219 3.450273 8.127391 6.453177 8.124766 7.302935 6.193907 2.175168 4.676886 2.164990 7.875331 9.490165 10.176231 5.893898 1.096223 8.814385 11.278352 6.706983 7.147024 4.752252 6.043000 8.929418 7.535774 7.272230 2.500109 4.856537 2.503846 8.408918 7.191151 8.693902 9.466255 10.567145 9.797637 10.721480 6.828818 0.000000 2.425415 5.713847 6.886845 6.566759 2.774908 6.332473 5.011814 6.716648 6.912945 6.519344 5.109405 7.192907 3.054397 4.009999 4.271967 2.890542 7.546275 6.791484 7.800941 7.435202 6.490452 2.210680 3.898127 7.961032 7.244335 1.099143 5.233892 7.141123 7.238345 6.625980 4.407702 4.861804 2.438957 7.963873 6.960017 8.377806 8.036138 7.297456 6.837583 6.692255 2.617565 3.103119 4.215069 3.926957 8.645507 7.715581 0.000000 2.428456 5.474390 8.249529 8.237724 3.475883 7.859243 6.496788 8.169919 8.229796 8.155651 6.575501 8.532897 4.227186 5.369925 5.582317 4.114994 8.643023 8.476800 8.924880 8.840087 7.984242 2.194202 4.420330 8.977396 8.810450 1.101348 5.572845 8.655172 8.462355 8.368518 5.662332 6.060316 3.363701 8.938546 8.716693 9.409376 9.328819 8.714726 8.459108 8.108465 2.456386 2.543709 5.054366 4.107678 9.499775 9.275726 1.813545 0.000000 5.710440 2.424947 7.167908 7.390552 2.767595 6.383310 5.020240 8.663691 8.135274 8.298287 4.030852 9.831463 3.058154 5.081581 2.907003 4.269898 8.872086 9.150275 10.433960 10.554109 4.627178 3.883886 2.208715 9.998336 10.240705 5.225526 1.099331 6.375008 6.954932 7.294918 6.067433 2.442843 4.860225 8.742992 9.133313 11.382197 11.493532 4.956144 5.628750 4.193708 4.191320 3.912330 2.618143 3.102148 10.664811 10.977754 5.537689 6.063556 0.000000 5.486197 2.427817 8.805592 8.729296 3.475480 7.891650 6.498829 10.117313 9.734479 9.618549 5.379607 11.243265 4.232539 6.547424 4.127468 5.583985 10.534359 10.303934 11.930094 11.824754 5.810030 4.419266 2.195861 11.603325 11.390060 5.579286 1.101446 7.878944 8.677606 8.484704 7.560736 3.363064 6.069539 10.474080 10.152803 12.840918 12.742648 6.286246 6.690339 5.125368 5.045401 4.105482 2.454649 2.549293 12.298700 12.015826 6.077927 6.398651 1.814236 0.000000 C22H23Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.1614999999997 AuxInfo=1/0/N:21,24,25,19,20,17,18,16,14,26,27,22,23,15,11,12,13,7,9,10,8,6,1,2,3,4,5/E:(2,3)(4,5)(6,7)(10,11)(12,13)(19,20)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClNNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;;s3s8;s4s8;s7;s8;s5;s7;s11s13;s13s14;s9;s10;s12;s12;s11;s5;s5;s17s19;s18s20;s1s22;s2s23;s6;s3;s4;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2680446 0.0757675 0.0706901 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= 23436 NPrTT= 117037 LenC2= 19056 LenP2D= 57635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.25D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 316 316 317 317 317 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1934.61398616189 -1934.71742205723 -0.103435895337 -1934.88899213901 -0.171570081784 -1934.14368046494 0.745311674068 -1934.90606394817 -0.762383483228 -1934.99397020272 -0.087906254550 -1934.99523677015 -0.001266567424 -1934.99541694615 -0.000180176002 -1934.99544339602 -0.000026449875 -1934.99544897874 -0.000005582719 -1934.99567997863 -0.000230999892 -1934.99569375630 -0.000013777668 -1934.99569307314 0.000000683162 -1934.99569384133 -0.000000768187 -1934.99569385834 -0.000000017016 -1934.99569385938 -0.000000001035 -1934.99569385962 -0.000000000245 -1934.99569385965 -0.000000000025 -1934.99569385966 -0.000000000013 -1934.99569386 19 1.927170815885e+03 -9.802185573718e+03 3.311149679800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 402653184 MDV= 402426527 LenX= 402426527 LenY= 402315862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652348 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= 690000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 6.68D+02 1.32D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.94D+02 2.33D+00. 150 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 6.54D-01 5.32D-02. 150 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 3.26D-04 1.20D-03. 102 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 6.05D-08 2.02D-05. 9 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 5.47D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 3.44D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 714 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.553 -37.168 254.670 -20.562 6.190 275.806 549.861 -92.974 515.310 -60.161 22.798 597.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11658S 2018-02-10T19:01:08.000+01:00 -100.69383 -100.69159 -14.03281 -14.01417 -14.01242 -9.98459 -9.96621 -9.96349 -9.95557 -9.95554 -9.95408 -9.94191 -9.93985 -9.92359 -9.90675 -9.90484 -9.90481 -9.90378 -9.90355 -9.90099 -9.89864 -9.89330 -9.89261 -9.88813 -9.88734 -9.88108 -9.88077 -9.17252 -9.17027 -6.99813 -6.99587 -6.98485 -6.98445 -6.98262 -6.98221 -0.89080 -0.88355 -0.82474 -0.78557 -0.77961 -0.77429 -0.76543 -0.72152 -0.71313 -0.70434 -0.69623 -0.68133 -0.66125 -0.64885 -0.63144 -0.62790 -0.61162 -0.58265 -0.57643 -0.55842 -0.55749 -0.54217 -0.51738 -0.50757 -0.48375 -0.48195 -0.47329 -0.46418 -0.46225 -0.44228 -0.43404 -0.42646 -0.42334 -0.41564 -0.41211 -0.40239 -0.39787 -0.39211 -0.38798 -0.38554 -0.38115 -0.37767 -0.37026 -0.36782 -0.36671 -0.35372 -0.35099 -0.34680 -0.34123 -0.33914 -0.33558 -0.32701 -0.32389 -0.32131 -0.30364 -0.29931 -0.29265 -0.28243 -0.26943 -0.26661 -0.26270 -0.25918 -0.25687 -0.25361 -0.23936 -0.22432 -0.20784 -0.17694 -0.17213 -0.14599 -0.04591 -0.04524 -0.03525 -0.03148 -0.02643 -0.02595 0.02170 0.04416 0.06031 0.06715 0.06792 0.07631 0.08201 0.09150 0.09199 0.10025 0.10163 0.10715 0.10908 0.11621 0.11934 0.12310 0.12612 0.13007 0.13209 0.14211 0.14391 0.14525 0.14979 0.15473 0.15595 0.15928 0.16406 0.16803 0.17179 0.17487 0.17977 0.18669 0.19516 0.19907 0.20758 0.21681 0.22023 0.22601 0.23270 0.23489 0.24122 0.24162 0.24689 0.25137 0.26022 0.26111 0.26777 0.26888 0.27554 0.28317 0.28581 0.29069 0.29239 0.29901 0.30497 0.30636 0.31403 0.31471 0.32280 0.33213 0.33394 0.33800 0.34130 0.34690 0.35030 0.35278 0.35651 0.36525 0.36720 0.36945 0.37365 0.38066 0.38407 0.39189 0.39349 0.39667 0.40032 0.40223 0.41060 0.41177 0.41419 0.42244 0.42431 0.42601 0.42646 0.43245 0.43672 0.44581 0.44963 0.45104 0.45782 0.46665 0.47112 0.48909 0.49222 0.49465 0.50471 0.51846 0.52354 0.53967 0.54760 0.55627 0.56556 0.57020 0.59034 0.59293 0.59894 0.61099 0.61290 0.61872 0.62639 0.63094 0.63997 0.64669 0.66007 0.67278 0.68057 0.69434 0.69866 0.70754 0.71098 0.72549 0.73794 0.74726 0.75419 0.75620 0.76832 0.77459 0.78815 0.79602 0.81182 0.82776 0.84390 0.85064 0.86607 0.88555 0.89008 0.89335 0.90283 0.90811 0.92141 0.93479 0.94266 0.95926 0.96422 0.97112 0.97562 0.98119 1.00152 1.01076 1.02727 1.03005 1.05524 1.07146 1.08624 1.10281 1.10431 1.10788 1.11383 1.12281 1.12796 1.13645 1.14724 1.14982 1.15901 1.16628 1.17984 1.18318 1.19367 1.20132 1.20808 1.23123 1.24720 1.26856 1.27923 1.29755 1.33565 1.36860 1.39715 1.43185 1.43838 1.46404 1.50929 1.55948 1.57546 1.58200 5.89990 5.90193 5.90800 5.91689 5.93451 5.93632 8.63009 8.68483 22.28788 22.33068 22.46993 22.47993 22.50918 22.56699 22.57926 22.58133 22.59846 22.60999 22.61639 22.62906 22.63479 22.64390 22.67585 22.69623 22.70848 22.74627 22.76518 22.77962 22.81659 22.82225 31.53728 31.55424 31.56763 217.50032 217.56107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.068396 -0.066033 -0.421530 -0.384577 -0.139665 -0.362539 0.385883 0.038305 0.327744 0.315346 0.286500 0.480250 0.485780 -0.385755 -0.598784 -0.420938 -0.475043 -0.457440 -0.504766 -0.498153 -0.848739 -0.416201 -0.418429 -0.207159 -0.208954 -0.555364 -0.556498 0.244260 0.288148 0.279310 0.258466 0.223507 0.225673 0.219017 0.215102 0.233856 0.233521 0.234183 0.218831 0.237331 0.236467 0.273561 0.234958 0.276249 0.216726 0.216444 0.294092 0.263274 0.290078 0.262103 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C -0.068396 -0.066033 -0.133382 -0.105267 -0.139665 -0.118279 0.385883 0.038305 0.327744 0.315346 0.286500 0.480250 0.485780 -0.127289 -0.375277 -0.195265 -0.256026 -0.242339 -0.270910 -0.264632 -0.158394 0.093827 0.092778 0.009568 0.007490 0.002002 -0.004316 0.00000 1.06456909e+00 -9.94170679e-01 -3.47458208e-01 3.48553278e+02 -3.71677845e+01 2.54670221e+02 -2.05615188e+01 6.19038768e+00 2.75806375e+02 -6.5989 -0.0016 -0.0009 0.0018 1.6942 3.8422 11.7978 20.2298 25.5788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2803 20.2045 25.5547 35.1698 40.2297 59.4803 72.0137 84.0397 92.4740 123.7482 131.7593 140.1662 167.6698 173.8632 192.2705 205.7323 226.1875 239.9697 257.2004 278.7512 302.2677 351.3766 377.3480 393.6682 410.8390 418.2081 436.0913 439.8274 460.0218 464.2066 470.7396 476.9719 488.7995 504.7494 519.3015 521.4372 545.4822 555.9553 575.3352 599.0171 603.8393 607.3501 620.0859 631.8638 640.6919 677.9851 735.2371 750.4070 758.1217 765.0328 783.9196 806.6289 814.0137 819.4007 823.3015 839.5964 844.9844 845.4499 870.1022 877.7169 919.9103 925.2588 945.7822 947.9195 954.7806 956.9542 966.2755 994.3101 1006.3539 1035.5890 1036.8545 1038.4707 1052.4584 1074.6921 1084.2621 1091.2820 1115.4129 1143.3683 1163.5515 1173.4794 1180.8920 1182.3184 1196.1309 1204.7160 1221.2355 1226.8089 1239.8764 1263.2858 1280.6617 1285.3269 1285.7880 1295.6082 1302.4912 1306.6925 1336.5522 1352.9450 1357.1061 1379.4876 1387.5132 1390.7003 1398.7289 1406.8921 1421.1390 1427.3160 1438.9164 1441.1295 1444.8207 1451.3432 1465.9399 1471.0453 1475.0573 1479.4313 1492.7138 1495.7633 1512.3777 1531.3224 1567.3024 1590.9569 1612.9742 1626.4572 1631.0563 2969.6299 2972.0290 2976.0970 2995.9690 3042.4449 3052.8375 3055.6578 3071.2198 3078.6156 3079.3075 3115.7589 3116.0754 3130.8126 3131.9164 3138.4644 3138.9463 3142.9882 3144.9860 3152.2223 3154.5356 3163.9696 3546.9992 3567.6690 6.8665 7.3643 9.0145 7.1803 6.7028 4.7183 6.4171 5.3064 4.6145 3.3318 1.0813 4.4060 4.5237 4.3271 4.4726 3.1852 4.1491 4.1044 3.4814 4.0512 3.4184 2.9373 3.0965 2.5296 1.9548 3.9717 2.4877 2.6549 1.9481 3.8935 2.8780 3.4493 4.1502 3.0062 3.7947 3.8501 3.5405 3.6582 5.0870 4.6779 3.8003 3.2662 4.9407 3.9183 2.9011 4.8163 3.2343 1.3087 1.6038 5.5092 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