Gaussian 09 GINC-KIMIK2072 CBGUSER 000056872 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 359.7005999999997 0 1 AuxInfo=1/0/N:14,15,9,10,21,19,20,6,17,18,25,26,23,24,7,8,11,16,13,27,22,12,1,4,5,3,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,26.1/rA:56ClOO1NNCCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s4;s4;s5;s3s5;s11;s9;s10;s2s12;s13;s13;s17;s18;s19s20;s2;s22;s22;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6100.inp" -scrdir="/scratch/" chk=000056872.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000056872 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R54 R55 R56 R57 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 16 22 12 7 9 10 8 11 12 7 8 28 29 30 31 32 33 14 34 35 15 36 37 13 38 39 16 17 18 40 41 42 43 44 45 46 47 19 48 20 49 21 50 21 51 52 23 24 25 53 26 54 27 55 27 56 1.7207 1.4116 1.375 1.2349 1.458 1.464 1.464 1.4608 1.4578 1.3951 1.5313 1.5276 1.0953 1.0982 1.098 1.0953 1.093 1.0942 1.5193 1.0948 1.0973 1.5193 1.0972 1.0936 1.5013 1.0976 1.097 1.5141 1.3901 1.3898 1.096 1.0955 1.0944 1.096 1.0955 1.0943 1.0936 1.0969 1.3949 1.0861 1.3949 1.0859 1.3947 1.0861 1.3949 1.086 1.0861 1.3878 1.388 1.3949 1.0855 1.395 1.0862 1.3949 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 A95 A96 A97 A98 A99 A100 16 7 7 9 8 8 11 7 7 7 8 8 28 4 4 4 6 6 30 5 5 5 6 6 32 4 4 4 14 14 34 4 4 4 15 15 36 5 5 5 13 13 38 3 3 5 11 11 17 9 9 9 40 40 41 10 10 10 43 43 44 2 2 2 12 12 46 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 2 2 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 2 4 4 4 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 25 25 25 26 26 26 27 27 27 22 9 10 10 11 12 12 8 28 29 28 29 29 6 30 31 30 31 31 6 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 13 38 39 38 39 39 5 16 16 17 18 18 40 41 42 41 42 42 43 44 45 44 45 45 12 46 47 46 47 47 19 48 48 20 49 49 21 50 50 21 51 51 20 52 52 23 24 24 25 53 53 26 54 54 27 55 55 27 56 56 25 26 26 117.1742 110.6219 110.6245 110.2759 115.1194 125.4349 119.4421 114.3991 112.1217 106.8264 111.0364 108.2271 103.4711 111.9449 111.2591 111.3582 108.9075 105.8253 107.2886 112.5447 109.1233 109.1804 110.9527 108.906 105.9045 111.1833 110.6028 111.9515 105.6444 109.5837 107.6239 111.1841 112.0201 111.233 109.8592 104.6351 107.5976 111.9758 109.1969 109.7015 109.3245 110.9137 105.5114 123.8645 118.6855 117.4489 119.6436 119.6604 120.696 109.4771 111.8454 112.5232 107.2233 106.3972 109.0964 109.5505 111.7509 112.5275 107.2518 106.462 109.0295 109.6803 109.2283 111.0498 109.2221 106.5864 111.0251 119.6491 121.2607 119.0852 119.6534 121.251 119.0942 119.9983 120.0029 119.9985 119.9981 120.0038 119.998 120.0051 120.0 119.9949 119.5118 119.4798 121.0083 119.4943 122.6932 117.7951 119.4903 120.6698 119.8399 120.0078 119.2112 120.7802 120.0059 119.1824 120.8117 119.9959 120.0108 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 16 16 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 11 11 8 8 8 28 28 28 29 29 29 7 7 7 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 38 38 39 39 3 3 3 5 5 5 11 11 18 18 11 11 17 17 13 13 48 48 13 13 49 49 17 17 50 50 18 18 51 51 2 2 24 24 2 2 23 23 22 22 53 53 22 22 54 54 23 23 55 55 24 24 56 56 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 16 16 16 22 22 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 12 46 47 23 24 6 30 31 6 30 31 14 34 35 14 34 35 15 36 37 15 36 37 6 32 33 6 32 33 13 38 39 13 38 39 3 16 3 16 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 17 18 17 18 17 18 2 46 47 2 46 47 19 48 19 48 20 49 20 49 21 50 21 50 21 51 21 51 20 52 20 52 19 52 19 52 25 53 25 53 26 54 26 54 27 55 27 55 27 56 27 56 1 26 1 26 1 25 1 25 152.7784 -87.5476 35.2299 30.0023 -149.8989 179.9956 57.8806 -61.7591 57.4989 -64.6161 175.7442 57.3007 174.3435 -65.6398 -179.9993 -62.9566 57.0602 -177.2961 59.3548 -61.11 60.0054 -63.3437 176.1916 89.3008 -34.3232 -149.6449 -89.9983 146.3777 31.056 90.662 -148.1157 -32.936 -89.9937 31.2285 146.4083 179.2783 -0.3275 0.007 -179.5988 60.5667 -175.9832 -60.9213 -67.0136 56.4365 171.4984 -179.6976 -56.2475 58.8144 178.5709 -58.8281 57.3599 -53.2965 69.3045 -174.5075 59.6222 -177.7768 -61.5888 166.6128 47.9176 -75.2999 46.5842 -72.111 164.6715 -69.096 172.2088 48.9913 167.0155 48.2961 -74.7651 -68.4076 172.8729 49.8118 46.8409 -71.8786 165.0603 -90.0278 89.9899 148.8236 -31.1587 32.8861 -147.0962 -1.8485 -121.5263 118.4533 177.7784 58.1006 -61.9198 -179.9813 -0.7967 0.0008 179.1855 179.9893 0.4301 0.0072 -179.552 -0.006 179.812 -179.2085 0.6095 -0.01 -179.8925 179.5588 -0.3238 0.0032 179.926 -179.8148 0.1081 0.0049 -179.918 179.8874 -0.0355 -179.8987 1.6513 0.0009 -178.4491 179.9027 -0.0553 0.003 -179.9549 -0.0004 -179.6749 178.525 -1.1495 -0.0074 -179.9928 179.951 -0.0345 -179.9957 -0.0039 -0.3264 179.6654 179.9996 0.0078 -0.0152 179.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 336 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 56 56 56 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= 25200 NPrTT= 125903 LenC2= 20023 LenP2D= 59671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.20D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00232 0.00394 0.00463 0.00536 0.00546 0.00669 0.00801 0.00912 0.00975 0.01102 0.01332 0.01560 0.01680 0.01801 0.02060 0.02143 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02161 0.02170 0.02177 0.02188 0.02192 0.02202 0.02209 0.02216 0.02253 0.02278 0.02619 0.03476 0.03836 0.04235 0.04554 0.04634 0.04830 0.05182 0.05493 0.05519 0.05544 0.05567 0.05627 0.05647 0.05712 0.05732 0.06307 0.06686 0.06891 0.07422 0.08057 0.09384 0.09584 0.09594 0.09687 0.09946 0.11273 0.12037 0.12964 0.13018 0.13153 0.13387 0.13545 0.13804 0.15028 0.15779 0.15927 0.15990 0.15998 0.16000 0.16000 0.16001 0.16002 0.16005 0.16015 0.16034 0.16066 0.16083 0.16222 0.19131 0.19335 0.19825 0.21844 0.21957 0.22003 0.22011 0.22305 0.22363 0.22371 0.23027 0.23322 0.23464 0.23744 0.24612 0.24890 0.24991 0.25141 0.25628 0.25723 0.27972 0.28977 0.29102 0.29529 0.30405 0.30783 0.31004 0.31365 0.32168 0.32984 0.33827 0.33931 0.33968 0.34022 0.34043 0.34056 0.34128 0.34147 0.34187 0.34199 0.34234 0.34261 0.34334 0.34369 0.34400 0.34409 0.34456 0.34598 0.34634 0.34706 0.35160 0.35166 0.35263 0.35268 0.35272 0.35289 0.35324 0.35361 0.35423 0.36888 0.37134 0.37811 0.38484 0.39463 0.42440 0.42675 0.42841 0.43144 0.43765 0.46163 0.46338 0.46473 0.46513 0.46658 0.47085 0.47399 0.47657 0.48755 0.52458 0.88282 RFO step: Lambda=-2.38257577D-08. 1 2 0.00081761 0.00000037 0.00000015 0.00000001 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 R54 R55 R56 R57 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 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0.00001 0.00002 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 3.45231 2.75140 2.65081 2.39179 2.81540 2.81673 2.81874 2.79579 2.81515 2.62571 2.92400 2.92647 2.09140 2.09432 2.11031 2.09088 2.08841 2.08887 2.91079 2.08796 2.11560 2.91055 2.11573 2.09024 2.88239 2.08472 2.09049 2.91937 2.67828 2.68321 2.08967 2.08706 2.08906 2.08958 2.08737 2.08779 2.09549 2.10119 2.67281 2.07474 2.66785 2.07211 2.67075 2.07127 2.67580 2.07096 2.07102 2.67970 2.68022 2.67441 2.06656 2.65912 2.06664 2.65421 2.06706 2.66719 2.06659 2.04307 1.97561 1.94969 1.96344 2.03058 2.18697 2.06551 1.93500 1.91190 1.91494 1.90383 1.93646 1.86011 1.95180 1.94443 1.89534 1.91388 1.90026 1.85501 1.99127 1.87914 1.92410 1.87716 1.92684 1.85937 1.97429 1.87708 1.94175 1.89090 1.91809 1.85677 1.97940 1.93673 1.88022 1.91479 1.89388 1.85372 1.96608 1.85788 1.88196 1.93174 1.92361 1.90004 2.14427 2.13153 2.00710 2.11051 2.09460 2.07800 1.92513 1.92334 1.95858 1.89580 1.87409 1.88499 1.92510 1.92672 1.95639 1.89288 1.87691 1.88383 1.87790 1.92165 1.92600 1.93705 1.90734 1.89408 2.10501 2.08674 2.09144 2.10110 2.07840 2.10369 2.09451 2.09385 2.09482 2.09838 2.09159 2.09320 2.08938 2.09710 2.09670 2.18337 2.00297 2.09684 2.08824 2.12251 2.07243 2.09780 2.07023 2.11516 2.08385 2.09795 2.10138 2.07804 2.10215 2.10300 2.08158 2.08001 2.12160 3.10126 -1.06879 1.02165 0.01008 -3.13318 -2.57551 1.55896 -0.47823 1.46986 -0.67885 -2.71605 1.30285 -2.89303 -0.86612 -2.74967 -0.66236 1.36454 -2.71716 1.40149 -0.62087 1.32174 -0.84279 -2.86515 1.52059 -0.56131 -2.58302 -1.63823 2.56306 0.54135 1.34262 -2.82035 -0.78381 -1.78300 0.33721 2.37375 -3.11532 0.00136 0.00874 3.12542 1.19944 -2.91782 -0.89496 -0.90255 1.26338 -2.99695 -2.93879 -0.77286 1.25000 -2.81577 -0.73275 1.28930 -0.70899 1.37403 -2.88710 1.33496 -2.86521 -0.84316 3.08962 0.99652 -1.10481 1.01027 -1.08284 3.09902 -1.01173 -3.10484 1.07702 3.12711 1.03550 -1.06522 -0.97964 -3.07126 1.11121 1.03860 -1.05302 3.12945 -1.79183 1.33640 2.41367 -0.74129 0.31085 -2.84411 -0.24667 -2.35013 1.84482 2.91963 0.81617 -1.27206 3.12876 -0.01221 0.00040 -3.14056 -3.12837 0.01591 0.00011 -3.13880 -0.00055 3.13762 3.14042 -0.00460 -0.00048 -3.13584 3.13839 0.00303 0.00018 3.13790 -3.13799 -0.00027 0.00034 -3.13739 3.13569 -0.00203 3.13908 -0.00229 -0.00076 3.14106 -3.13856 0.00471 0.00146 -3.13846 -0.00061 3.14124 3.14076 -0.00057 -0.00077 -3.14110 3.13911 -0.00123 -3.14043 0.00132 0.00090 -3.14053 3.14112 -0.00063 -0.00173 3.13970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.003950 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.157350e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 16 22 12 7 9 10 8 11 12 7 8 28 29 30 31 32 33 14 34 35 15 36 37 13 38 39 16 17 18 40 41 42 43 44 45 46 47 19 48 20 49 21 50 21 51 52 23 24 25 53 26 54 27 55 27 56 1.8269 1.4559 1.4027 1.2657 1.4898 1.4905 1.4916 1.4795 1.4897 1.3895 1.5473 1.5486 1.1067 1.1083 1.1167 1.1065 1.1051 1.1054 1.5403 1.1049 1.1195 1.5402 1.1196 1.1061 1.5253 1.1032 1.1063 1.5449 1.4173 1.4199 1.1058 1.1044 1.1055 1.1058 1.1046 1.1048 1.1089 1.1119 1.4144 1.0979 1.4118 1.0965 1.4133 1.0961 1.416 1.0959 1.0959 1.418 1.4183 1.4152 1.0936 1.4071 1.0936 1.4046 1.0938 1.4114 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 A95 A96 A97 A98 A99 A100 16 7 7 9 8 8 11 7 7 7 8 8 28 4 4 4 6 6 30 5 5 5 6 6 32 4 4 4 14 14 34 4 4 4 15 15 36 5 5 5 13 13 38 3 3 5 11 11 17 9 9 9 40 40 41 10 10 10 43 43 44 2 2 2 12 12 46 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 2 2 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 2 4 4 4 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 25 25 25 26 26 26 27 27 27 22 9 10 10 11 12 12 8 28 29 28 29 29 6 30 31 30 31 31 6 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 13 38 39 38 39 39 5 16 16 17 18 18 40 41 42 41 42 42 43 44 45 44 45 45 12 46 47 46 47 47 19 48 48 20 49 49 21 50 50 21 51 51 20 52 52 23 24 24 25 53 53 26 54 54 27 55 55 27 56 56 25 26 26 117.0614 113.1916 111.7094 112.4995 116.3453 125.3006 118.3476 110.8665 109.5453 109.7182 109.0798 110.952 106.5756 111.8293 111.4107 108.5959 109.6581 108.8744 106.2824 114.0893 107.6618 110.2442 107.5558 110.4012 106.5364 113.1192 107.5494 111.2533 108.3393 109.9006 106.3838 113.411 110.9664 107.7291 109.7102 108.5086 106.2119 112.6478 106.4474 107.8349 110.6769 110.2172 108.8608 122.859 122.129 114.9958 120.9295 120.0075 119.0587 110.3031 110.1988 112.2176 108.6221 107.3773 108.0013 110.2994 110.3911 112.0943 108.4547 107.5392 107.9355 107.5986 110.1041 110.3539 110.9835 109.2805 108.5193 120.6086 119.5623 119.8291 120.3867 119.0886 120.5245 120.007 119.9672 120.0256 120.2274 119.8401 119.9316 119.7116 120.1563 120.1317 125.0972 114.7634 120.1393 119.6479 121.6127 118.7393 120.1952 118.6173 121.1874 119.3965 120.2016 120.402 119.0639 120.443 120.4931 119.267 119.1759 121.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 16 16 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 11 11 8 8 8 28 28 28 29 29 29 7 7 7 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 38 38 39 39 3 3 3 5 5 5 11 11 18 18 11 11 17 17 13 13 48 48 13 13 49 49 17 17 50 50 18 18 51 51 2 2 24 24 2 2 23 23 22 22 53 53 22 22 54 54 23 23 55 55 24 24 56 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 16 16 16 22 22 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 12 46 47 23 24 6 30 31 6 30 31 14 34 35 14 34 35 15 36 37 15 36 37 6 32 33 6 32 33 13 38 39 13 38 39 3 16 3 16 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 17 18 17 18 17 18 2 46 47 2 46 47 19 48 19 48 20 49 20 49 21 50 21 50 21 51 21 51 20 52 20 52 19 52 19 52 25 53 25 53 26 54 26 54 27 55 27 55 27 56 27 56 1 26 1 26 1 25 1 177.6737 -61.2513 58.5206 0.601 -179.4974 -147.5848 89.3003 -27.4225 84.1959 -38.919 -155.6417 74.6711 -165.7359 -49.6046 -157.5201 -37.9272 78.2042 -155.6839 80.2959 -35.5785 75.729 -48.2912 -164.1656 87.1463 -32.1359 -147.9722 -93.7984 146.9193 31.083 76.917 -161.6098 -44.9264 -102.207 19.2662 135.9497 -178.5359 0.0292 0.5021 179.0673 68.7442 -167.1531 -51.2551 -51.6899 72.4128 -171.6891 -168.3578 -44.2551 71.643 -161.3292 -41.987 73.8729 -40.6189 78.7233 -165.4169 76.4895 -164.1683 -48.3084 177.0284 57.1008 -63.295 57.8901 -62.0376 177.5667 -57.9609 -177.8885 61.7157 179.1725 59.3325 -61.0299 -56.1262 -175.9662 63.6713 59.511 -60.329 179.3086 -102.6754 76.5599 138.287 -42.4777 17.8095 -162.9552 -14.0796 -134.6016 105.7575 167.3437 46.8216 -72.8193 179.2714 -0.6867 0.029 -179.929 -179.2491 0.9093 0.0004 -179.8412 -0.0336 179.7716 179.9243 -0.2705 -0.0253 -179.6702 179.814 0.1691 0.0085 179.7879 -179.7965 -0.0171 0.0207 -179.7587 179.6654 -0.1141 179.8543 -0.1316 -0.0424 179.9717 -179.8251 0.271 0.0818 -179.8221 -0.0348 179.981 179.9515 -0.0327 -0.043 -179.9707 179.8584 -0.0693 -179.9339 0.0747 0.0503 -179.9411 179.9729 -0.0357 -0.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.00061 -0.01735 0.00184 0.00676 0.00018 -0.04599 0.05694 -0.00001 0.00650 -0.02662 0.00147 0.00496 -0.08704 0.00428 0.01711 0.00680 0.03140 0.05982 0.03651 -0.06723 0.03111 -0.03356 0.00422 -0.01201 0.00297 -0.01367 0.00378 -0.03056 0.04621 0.06756 0.02517 0.08311 -0.10997 -0.02704 0.03018 0.09625 0.05933 -0.00424 0.00183 -0.00012 0.00479 -0.00393 -0.05388 0.01572 0.00193 -0.07370 -0.14733 -0.02637 0.01250 0.01702 -0.02523 -0.00624 -0.00977 -0.00884 0.00672 -0.00244 -0.00517 0.00322 -0.02483 0.01061 -0.02493 -0.00031 -0.00015 -0.00006 -0.00028 -0.00401 0.00702 0.00034 0.00098 0.00094 0.00137 -0.00226 -0.00284 -0.06960 -0.00493 -0.01304 0.01149 0.00824 0.00556 -0.00986 0.00398 0.00073 -0.00597 0.00139 0.01606 -0.00542 -0.00334 0.00466 0.01561 -0.01279 0.03676 -0.02351 -0.00197 -0.03025 0.00948 -0.00205 0.01130 0.00960 0.02138 0.02582 0.00759 -0.03602 0.01317 -0.00345 0.01013 -0.00789 0.00149 0.00265 -0.00133 -0.00828 -0.03439 0.02872 -0.09480 0.02452 0.05411 0.02548 0.04923 -0.04641 0.01072 -0.00014 -0.00266 -0.03645 0.02742 -0.00119 -0.01442 -0.01855 -0.01986 0.00354 -0.01504 0.02039 -0.01813 -0.02630 0.06235 0.04748 0.02087 -0.00087 -0.00172 -0.00816 -0.01076 -0.00109 -0.00485 -0.05877 0.06270 -0.03602 0.03074 -0.10692 0.02689 0.02007 0.04121 -0.02143 -0.03559 0.01594 0.02792 0.01077 0.02237 0.02708 0.00732 0.04239 -0.01382 -0.04519 0.03440 -0.03031 -0.01704 0.04488 0.00233 0.03031 0.00183 -0.03185 -0.03126 -0.02458 0.01358 0.05911 0.07856 -0.03180 -0.00120 -0.00928 0.01907 0.02784 0.00525 0.00705 -0.03672 0.00655 -0.01381 0.00366 -0.00736 0.03737 -0.03267 0.13726 0.01934 -0.01254 -0.03472 0.02276 0.01924 -0.00081 -0.00337 -0.00228 -0.00873 0.01915 0.00034 0.01023 -0.05633 0.00092 0.02004 -0.00697 -0.01405 0.00749 0.00599 -0.01762 -0.01061 -0.03010 0.03839 0.00835 -0.11754 -0.06388 0.08849 0.05378 0.05891 -0.01326 -0.00673 -0.00824 0.01681 0.16668 -0.17366 0.03557 0.04992 0.10836 -0.00637 0.02939 -0.02883 -0.09143 -0.11484 0.00538 -0.01335 -0.02137 0.05724 -0.33075 0.13487 -0.22648 0.05058 0.02237 0.11663 0.03430 -0.35421 0.11395 -0.01479 -0.22850 -0.69138 0.44501 0.06972 0.47907 -0.13051 0.06242 -0.13812 -0.34071 -0.12533 -0.17952 -0.53255 -0.08586 -0.10730 0.21471 0.17216 0.15945 -0.04530 -0.70958 -0.02388 0.01664 -0.01094 -0.02603 0.01592 0.00049 0.01181 0.01556 0.03914 0.02330 0.00008 0.00022 0.00110 0.01125 -0.00007 0.00010 0.00083 -0.00788 -0.00026 0.00112 0.00090 -0.00009 -0.00024 -0.00001 -0.00016 -0.00028 0.00046 -0.00008 -0.00014 -0.01533 -0.00006 0.00008 0.00011 -0.00005 0.00071 0.00719 0.00013 0.00072 -0.00004 0.00002 0.00000 0.00020 -0.00070 0.00100 0.00320 0.00017 0.00010 0.00009 -0.00002 0.00004 -0.00098 0.00202 -0.00055 0.00139 0.00001 -0.00007 0.00002 0.00001 0.00004 0.00004 0.00002 -0.00002 -0.00002 0.00364 -0.00002 0.00003 -0.00075 -0.00298 0.00220 -0.00130 0.00065 -0.00992 -0.00018 -0.00445 0.00062 -0.00250 -0.00009 0.00528 -0.00873 0.00036 0.00068 0.00334 0.00136 0.00153 0.00731 -0.00081 -0.00356 0.00137 0.01177 0.01228 0.00741 -0.01630 0.00986 -0.00709 0.00006 -0.00106 -0.00453 -0.01061 -0.00334 -0.01429 0.02142 0.03095 0.01465 0.04633 -0.06365 -0.01506 0.01601 0.09100 0.06079 -0.00627 0.00273 -0.00382 0.01928 -0.01882 -0.06122 0.01766 -0.00079 -0.06728 -0.11769 -0.02068 0.01018 0.01435 -0.02026 -0.00355 -0.00794 -0.01206 0.00721 -0.00404 -0.00555 0.00202 -0.02876 0.03077 -0.03623 -0.00254 0.00104 -0.00156 0.00240 -0.01476 0.01242 0.00023 0.00893 0.00667 0.00768 -0.01702 -0.01601 -0.32200 -0.05585 -0.11296 0.07294 0.06496 0.02973 -0.06782 0.02608 0.03108 -0.04702 0.02232 0.14718 -0.04450 -0.00720 0.04891 0.14363 -0.11913 0.31897 -0.23467 0.05803 -0.42881 0.19377 0.11451 0.49022 0.18280 0.02738 0.11134 0.12879 -0.11614 0.01189 0.02243 -0.03301 0.11828 -0.01633 -0.01463 -0.02043 -0.00194 -0.06733 0.13023 -0.49071 0.33712 0.44041 0.14875 0.39507 -0.64576 -0.05371 -0.16601 -0.24749 -0.43926 0.56449 0.32914 0.30703 0.07288 0.11872 -0.26298 -0.03266 0.03784 0.02872 -0.17880 0.67314 0.60383 0.24786 -0.16635 -0.27079 0.07784 -0.25064 0.22856 -0.04583 -0.96259 0.22726 -0.36862 0.63389 -1.77939 0.06141 0.02343 1.17273 -0.19087 -1.20724 0.69652 0.90216 0.88421 -0.19811 -0.39404 -0.03977 0.37488 -0.01870 -0.27079 0.32251 -0.15944 -0.14325 0.49892 -0.13164 0.18415 0.21736 -0.55432 -0.30492 -0.29636 -0.06917 0.01073 0.46986 -0.34374 -0.10522 -0.27459 0.08954 0.34949 0.35153 0.23212 -0.34927 0.03489 -0.24203 0.13292 -0.43315 0.60832 -0.41676 2.67198 0.95788 0.20228 0.57515 1.74355 -0.77336 0.41594 0.59715 0.29379 0.22425 0.17670 -0.07035 0.11849 0.33772 0.23563 0.03735 -0.29192 -0.15838 1.14122 -0.30933 0.20433 0.03378 0.15672 0.02224 0.01075 0.04301 -0.04097 0.06790 0.03261 0.06557 0.16085 -0.14642 0.01048 -0.03686 -0.46019 1.34518 -0.36832 -0.54457 -0.43977 -0.00668 -0.02123 0.40411 1.18096 1.18946 -0.54537 0.12447 -0.27419 -0.05563 0.89444 -0.34528 0.73151 -0.19523 -0.01793 -0.17070 -0.13467 0.39043 -0.08399 0.12716 0.73701 1.99925 -1.30739 -0.21005 -1.51230 0.40218 -0.14883 0.39459 1.16190 0.42389 0.64260 1.59217 0.31730 0.24912 -0.81785 -0.56307 -0.55654 0.23049 2.37452 0.05840 -0.10728 0.04946 0.02167 -0.48710 -0.00321 0.08086 -0.06115 -0.26943 -0.08204 -0.00522 -0.02340 -0.00456 -0.09788 0.00278 -0.00243 -0.00943 0.12713 0.00459 -0.04095 -0.04001 -0.01729 0.00267 0.00024 0.00455 0.00683 0.01273 0.00065 0.00113 0.06356 0.00150 -0.00095 -0.00152 -0.03634 -0.03988 -0.05511 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 4.9073 -3.8204 -1.0206 6.3023 -176.4831 -159.2308 -174.5240 -8.8012 -0.2931 -7.6347 -6.4038 10.8485 -4.4447 -8.8012 -0.2931 -7.6347 232.1665 76.2487 31.0555 37.4235 51.4932 35.0389 70.5354 24.4373 -15.9054 -5.9654 -16060.8307 -6068.9678 -1460.1603 -624.0438 -540.2421 -124.4192 -146.3271 -286.8779 -106.0034 -3545.5043 -2861.2579 -1271.8790 -69.0119 -150.9080 39.9331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7005999999997 AuxInfo=1/0/N:14,15,9,10,21,19,20,6,17,18,25,26,23,24,7,8,11,16,13,27,22,12,1,4,5,3,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,26.1/rA:56ClOO1NNCCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s4;s4;s5;s3s5;s11;s9;s10;s2s12;s13;s13;s17;s18;s19s20;s2;s22;s22;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327233 0.0664829 0.0569992 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= 309 310 311 311 311 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 125903 LenC2= 19845 LenP2D= 59218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.46D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 305 305 305 305 305 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1573.57498587298 -1573.60016713347 -0.025181260491 -1573.91267648768 -0.312509354212 -1572.66853671593 1.244139771755 -1573.99549926838 -1.326962552449 -1574.11311352160 -0.117614253222 -1574.11688323159 -0.003769709994 -1574.11741381019 -0.000530578597 -1574.11756630308 -0.000152492890 -1574.11757634721 -0.000010044132 -1574.11744021618 0.000136131026 -1574.11745044947 -0.000010233289 -1574.11744675802 0.000003691453 -1574.11745089976 -0.000004141743 -1574.11745107216 -0.000000172395 -1574.11745107394 -0.000000001784 -1574.11745107422 -0.000000000276 -1574.11745107422 -0.000000000003 -1574.11745107 18 1.569056898753e+03 -8.708372311128e+03 3.054148906556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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. 1.93069797e+00 -1.50306145e+00 -4.01526585e-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 51 52 53 54 55 56 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038328804 -0.013845281 -0.024829054 -0.006292307 0.027728924 0.018089383 0.000525402 0.041313765 0.019912795 0.001836251 0.003491550 -0.002303903 -0.009795644 -0.004553399 0.002840347 -0.006898765 -0.004883412 0.010833401 -0.010453620 0.016268388 0.003157158 -0.006452332 -0.004747595 -0.003501927 -0.005659770 0.000792617 -0.019115190 0.009792633 0.012901326 -0.010788040 0.002010361 0.010608032 0.014617339 0.012123755 -0.017883998 -0.004455402 0.000025996 -0.012877101 0.014965775 -0.003880442 -0.011802898 -0.004845860 0.013539891 -0.000403374 0.001647942 0.015105257 -0.012627621 -0.007682070 0.009655672 -0.003063773 -0.009004854 -0.008414903 0.014350764 0.002583603 0.008163976 -0.003479561 -0.009528291 -0.005773042 0.009367981 -0.000447574 0.002684607 0.008540915 -0.010389525 0.013464326 -0.004391344 0.002303465 -0.004393743 -0.018778143 -0.010739199 -0.008770959 0.013625989 0.005435019 0.000385577 -0.010017943 -0.004768281 -0.006674005 0.008492681 0.002640484 0.024022618 0.006731415 0.014276845 0.006198117 0.003135681 0.002015225 -0.006996469 -0.001479056 0.003218447 0.000602570 -0.010332093 0.011224328 -0.001289427 -0.004460575 -0.006536008 0.004962683 0.000394013 -0.003770930 -0.004103258 -0.003901228 -0.006608468 0.006836720 0.004402601 0.000810657 0.004349370 -0.009523848 0.010921296 0.002013927 -0.008547138 0.012046188 -0.007838138 0.003972031 0.004055650 -0.005040074 0.001760502 0.003558139 0.003637063 -0.006502956 -0.001356542 0.001787655 -0.005384330 -0.003876693 -0.001360352 0.005521947 -0.001970043 -0.005971770 -0.001598919 0.002133902 0.005118492 0.003331270 0.003471388 -0.003320535 0.001631163 -0.005002526 0.003095721 -0.004494027 -0.003493068 0.004149166 -0.012030883 -0.000835489 -0.002057055 -0.006872472 -0.008578415 0.003392054 -0.006630626 0.002182427 -0.004272233 -0.002466389 0.005539140 0.004721376 -0.001209431 -0.004858371 -0.003044314 0.005917853 -0.000097722 0.001609057 0.004443824 -0.004988039 0.005131451 -0.001537629 0.001446766 0.002724839 0.003982242 0.002752633 -0.001928761 -0.004507818 -0.002968896 -0.004655857 0.002127383 -0.001339360 0.041313765 0.009215211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1574.15267335313 -1574.15269105346 -0.000017700329 -1574.15269075657 0.000000296895 -1574.15269118568 -0.000000429117 -1574.15269118820 -0.000000002515 -1574.15269119390 -0.000000005702 -1574.15269119424 -0.000000000337 -1574.15269119418 0.000000000058 -1574.15269119 8 1.567145478111e+03 -8.643968815604e+03 3.023141134090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698075 -18.799672 -18.731297 -14.035257 -13.998843 -10.001917 -9.974521 -9.972687 -9.962223 -9.941352 -9.935217 -9.933164 -9.929798 -9.928327 -9.924113 -9.921875 -9.921343 -9.915958 -9.914595 -9.910797 -9.908512 -9.907819 -9.907210 -9.906613 -9.902609 -9.894001 -9.892510 -9.177090 -7.002843 -6.989057 -6.988870 -0.983350 -0.944450 -0.859185 -0.845030 -0.806716 -0.777373 -0.758934 -0.722376 -0.709389 -0.696594 -0.694968 -0.685927 -0.674761 -0.665116 -0.650511 -0.626020 -0.613445 -0.570448 -0.569815 -0.563281 -0.546436 -0.543802 -0.530986 -0.513470 -0.500977 -0.488675 -0.467649 -0.459472 -0.449410 -0.442055 -0.435905 -0.434803 -0.431735 -0.423158 -0.414466 -0.409951 -0.405851 -0.401917 -0.397161 -0.391908 -0.390237 -0.378644 -0.376317 -0.372925 -0.360284 -0.357579 -0.350034 -0.347631 -0.344567 -0.340786 -0.334781 -0.332558 -0.330024 -0.325879 -0.322326 -0.318914 -0.317637 -0.316275 -0.308691 -0.302236 -0.300364 -0.297096 -0.295578 -0.288422 -0.264933 -0.260922 -0.240217 -0.227513 -0.226962 -0.206561 -0.202099 -0.196010 -0.173811 -0.051606 -0.043155 -0.039467 -0.035841 -0.022787 -0.011234 0.041308 0.051531 0.058763 0.063226 0.064445 0.084910 0.085681 0.089098 0.092501 0.095239 0.096540 0.105865 0.108523 0.109870 0.113292 0.122403 0.125490 0.128031 0.130148 0.135634 0.138085 0.139412 0.143535 0.144556 0.146980 0.150300 0.151256 0.157094 0.157924 0.160124 0.164149 0.171284 0.173348 0.177926 0.178495 0.184661 0.193894 0.195507 0.199792 0.208225 0.208858 0.212532 0.217040 0.219313 0.223589 0.232101 0.235394 0.243337 0.249957 0.254864 0.257783 0.262637 0.268615 0.276625 0.281392 0.284755 0.291500 0.292598 0.295981 0.298852 0.307609 0.310799 0.315255 0.318711 0.325965 0.327570 0.331165 0.335448 0.343005 0.345664 0.347569 0.350621 0.353089 0.357244 0.360106 0.366372 0.367495 0.372635 0.374044 0.380804 0.385375 0.388779 0.390399 0.393250 0.400291 0.404323 0.407113 0.410751 0.412125 0.415889 0.421474 0.428780 0.432366 0.438884 0.442709 0.444992 0.450382 0.452637 0.457273 0.470058 0.473227 0.480550 0.486180 0.488187 0.496317 0.508355 0.513898 0.520112 0.528393 0.532474 0.539025 0.560304 0.586782 0.602322 0.610322 0.616443 0.620563 0.627758 0.632576 0.638213 0.654066 0.667479 0.673566 0.683212 0.689940 0.701935 0.718615 0.729671 0.732717 0.753353 0.778817 0.783038 0.794807 0.800649 0.820525 0.840164 0.846873 0.858932 0.873535 0.881778 0.885825 0.892777 0.897409 0.906928 0.913362 0.919927 0.930801 0.935055 0.951047 0.956430 0.965788 0.977541 0.981601 0.986918 0.999460 1.013466 1.023502 1.027067 1.039168 1.048437 1.052560 1.067192 1.072829 1.076469 1.090649 1.102122 1.103309 1.114372 1.128482 1.138195 1.156121 1.160761 1.170082 1.180647 1.188751 1.205636 1.219514 1.230997 1.248979 1.259078 1.288837 1.306867 1.323047 1.334662 1.355914 1.368208 1.381474 1.399771 1.454062 1.457844 1.510847 1.514072 1.575599 1.721741 1.806123 5.879574 5.910431 5.914430 8.807769 22.261079 22.314736 22.438923 22.485591 22.501375 22.517657 22.532997 22.552093 22.557320 22.559308 22.588531 22.605800 22.611384 22.623262 22.635456 22.642694 22.662046 22.674990 22.677771 22.682826 22.761602 22.782801 31.519888 31.530552 41.560650 41.570963 217.708963 137.016912 29.115602 29.117391 22.046055 22.049874 15.956950 15.957020 15.956805 15.956662 15.957585 15.956797 15.958516 15.959145 15.959180 15.954948 15.955166 15.955017 15.955540 15.954565 15.957088 15.955886 15.956183 15.954653 15.955905 15.954689 15.956920 15.957014 21.398087 20.479110 20.497602 20.497456 2.493157 2.465120 2.036966 1.727319 1.883322 1.497670 2.319629 1.445445 1.648563 1.391427 1.612481 1.794324 1.600904 1.518500 1.928459 1.572717 1.676383 1.474313 1.391874 1.408569 1.438863 1.667495 1.537822 1.368883 1.356038 1.436989 1.279964 1.120978 1.127062 1.156664 1.538071 1.191918 1.316984 1.386889 1.282032 1.302322 1.087394 1.315413 1.345237 1.166165 1.214025 1.329554 1.216942 1.191112 1.331429 1.245417 1.646620 1.186954 1.727043 1.424913 1.396590 1.400658 1.466987 1.190514 1.357077 1.247962 1.146149 1.205163 1.507169 1.550239 1.315553 1.369515 1.270681 2.169677 2.381212 2.067211 1.157504 1.145639 1.284095 1.942363 2.309378 1.908038 1.698706 1.394878 1.472899 1.389115 1.701380 2.092843 2.643811 2.035832 1.068312 1.129499 1.081394 1.144660 1.281195 1.490846 1.474566 1.803037 1.206325 1.400234 1.516523 1.228191 1.220294 1.384593 1.313606 1.131466 1.184243 1.285650 1.635212 1.312788 1.331152 1.278372 1.296178 1.294631 1.227182 1.388085 1.414845 1.227410 1.264574 1.243295 1.522540 1.180850 1.360395 1.287695 1.352567 1.223738 1.309239 1.212722 1.642691 1.317228 1.250934 1.180446 1.266635 1.132385 1.195874 1.787773 1.474705 1.863834 1.470697 1.298621 1.341415 1.322661 1.550764 1.365783 1.426483 1.456063 1.646725 1.417107 1.497608 1.592535 1.649210 1.685057 1.696188 1.426087 1.459980 1.629437 1.568637 1.807883 1.838374 1.655107 2.019663 1.723599 1.935286 1.827951 1.721174 1.888530 1.678112 1.970317 2.130842 1.700529 1.652060 2.154752 2.030387 1.727101 1.929832 1.839368 1.968803 2.078670 2.087305 2.476412 2.057072 1.987230 1.910369 1.880313 1.909442 1.878769 2.354721 2.178920 1.957705 2.398137 2.174508 1.947809 1.792028 2.039477 2.749606 2.111587 2.046328 2.510028 1.810338 1.819359 2.091386 2.405241 2.981518 2.205194 2.300928 2.641818 2.652249 2.433174 2.129512 2.389723 2.074277 1.935014 2.473464 3.216098 2.247856 2.640865 2.590650 2.606234 2.463733 2.452191 2.895724 2.362417 2.650615 2.447277 2.614715 2.697393 2.680210 2.713758 2.807711 2.807211 2.973210 2.917876 2.886511 2.952347 2.873308 2.725944 2.769998 2.927386 2.874580 2.925062 3.033541 2.877907 2.894174 2.862024 2.946409 2.944786 2.944581 2.881813 2.749439 2.858483 2.702753 2.692680 2.886209 2.978059 2.738821 2.683291 2.772648 2.783163 2.784512 2.637424 2.766611 2.839619 2.688519 2.744712 2.723718 2.696082 2.723521 2.774311 2.814702 2.799617 2.802215 2.814153 2.894412 2.808829 2.752510 2.887875 2.845557 3.228840 3.045080 3.185814 3.867414 3.618152 5.118013 5.375434 16.519662 16.516731 16.579767 34.857994 57.407959 57.408154 57.410447 57.402982 57.405301 57.410316 57.410926 57.410137 57.406660 57.407790 57.390967 57.393150 57.393287 57.390379 57.385219 57.389007 57.380415 57.387128 57.395401 57.395708 57.382617 57.381828 80.072218 80.072182 105.841990 105.844014 561.914556 1.567145478111D+03 PT17096.400S 2017-05-24T05:31:26.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74381 1.22406 0.97421 1.01009 1.08597 0.92271 1.79021 1.80161 1.79734 0.22789 0.22716 0.22777 0.76903 0.91190 0.85478 0.67719 0.91949 0.84797 1.13220 0.85947 0.93771 0.89077 0.96265 1.29632 1.21901 0.11857 0.41676 0.38920 1.13246 0.85922 0.97103 0.85264 1.29624 1.07292 1.03070 0.41591 0.25394 0.34318 1.15940 0.83083 0.83529 0.75059 0.91284 1.03904 1.07402 0.04949 0.18082 0.22264 1.15916 0.83107 0.81909 0.68160 0.95401 1.00002 1.13978 0.02329 0.12623 0.35327 1.17424 0.81411 0.72362 0.62765 0.92263 0.86682 0.89320 0.23998 0.05426 0.16176 1.17427 0.81415 0.73099 0.62364 0.85834 0.90352 0.89848 0.09177 0.12806 0.13039 1.17425 0.81416 0.73323 0.64337 0.95675 0.81236 0.89490 0.18564 0.04626 0.11132 1.17427 0.81420 0.73480 0.59088 0.91915 0.82764 0.91406 0.12541 0.07510 0.13400 1.17427 0.81419 0.73431 0.59253 0.84269 0.93431 0.88353 0.03389 0.18364 0.13414 1.17420 0.81410 0.72732 0.73545 0.85892 0.88995 0.93543 0.16761 0.14739 0.17869 1.17444 0.81403 0.78695 0.21377 0.87483 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74383 1.22403 0.97451 1.01051 1.08643 0.92890 1.78608 1.79935 1.80218 0.22863 0.22781 0.22778 0.71088 0.87745 0.91146 0.65035 0.90883 0.96995 1.13234 0.85931 0.94784 0.90990 0.95429 1.21647 1.25757 0.14859 0.38845 0.41671 1.13252 0.85917 0.97304 0.86657 1.30575 1.03379 1.03611 0.43556 0.24557 0.36222 1.15943 0.83089 0.82960 0.76695 0.88923 1.19884 0.91138 0.05198 0.41537 0.06023 1.15923 0.83103 0.82066 0.70499 0.95009 0.98351 1.13519 0.03894 0.12250 0.37417 1.17431 0.81416 0.72739 0.61236 0.90622 0.86396 0.88477 0.20098 0.06717 0.14194 1.17435 0.81421 0.73054 0.64306 0.79915 0.89301 0.93223 0.04478 0.15240 0.17782 1.17429 0.81417 0.73008 0.66642 0.96714 0.78637 0.88867 0.17630 0.03169 0.13401 1.17436 0.81426 0.73418 0.61258 0.91801 0.88674 0.81667 0.16889 0.16005 0.03284 1.17436 0.81425 0.73400 0.61749 0.86799 0.91599 0.83640 0.07592 0.16779 0.11804 1.17427 0.81412 0.72685 0.74046 0.83746 0.90559 0.91126 0.13854 0.18849 0.14711 1.17451 0.81407 0.78544 0.24656 0.86947 0.85343 0.76675 0.09101 0.06430 0.15560 1.17442 0.81400 0.75779 0.37395 0.87462 0.85864 0.84490 -0.11440 -0.06077 -0.03031 1.17426 0.81434 0.72637 0.68339 0.91031 0.91828 0.87652 0.20837 0.21579 0.14832 1.17425 0.81432 0.72646 0.68401 0.88360 0.90209 0.91919 0.15501 0.19401 0.22255 1.17433 0.81408 0.73932 0.66834 0.76581 0.91992 0.92772 0.08268 0.15671 0.16190 1.17440 0.81401 0.75231 0.55832 0.87637 0.87216 0.86203 0.12841 0.21802 0.15431 1.17440 0.81403 0.75321 0.56847 0.89473 0.85562 0.85984 0.21716 0.12671 0.11513 1.17442 0.81415 0.75505 0.52260 0.88763 0.85831 0.85831 0.17741 0.08498 0.10488 1.17442 0.81413 0.75546 0.52671 0.87206 0.87272 0.85815 0.05926 0.18735 0.11148 1.17443 0.81417 0.75563 0.53350 0.87234 0.85884 0.86959 0.07632 0.10393 0.18087 1.17446 0.81406 0.77754 0.29108 0.81074 0.86895 0.85450 -0.09253 0.04254 0.10910 1.17432 0.81418 0.74814 0.51611 0.92916 0.86770 0.84063 0.08982 0.12110 0.21431 1.17435 0.81411 0.75145 0.55195 0.89666 0.89233 0.83573 0.02070 0.20275 0.22118 1.17438 0.81407 0.75148 0.53590 0.89551 0.88868 0.83056 -0.05725 0.18294 0.19480 1.17439 0.81412 0.75517 0.51286 0.94047 0.85621 0.81687 0.12130 0.04381 0.15041 1.17448 0.81403 0.74756 0.64536 0.78378 0.87988 0.87648 -0.03341 0.06839 0.15958 0.51315 0.27732 0.51390 0.28028 0.51309 0.27645 0.51685 0.28580 0.50917 0.22132 0.51849 0.26724 0.51794 0.27742 0.51266 0.29701 0.51226 0.29602 0.51817 0.27267 0.50513 0.22468 0.51470 0.27319 0.50915 0.27704 0.50858 0.26059 0.51259 0.28479 0.50907 0.27617 0.51041 0.27245 0.51217 0.27663 0.51317 0.25500 0.50881 0.25959 0.51549 0.24791 0.51255 0.21737 0.51630 0.25894 0.51587 0.25670 0.51596 0.25549 0.51649 0.23560 0.50967 0.22355 0.51195 0.23709 0.51140 0.23181 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 51 52 53 54 55 56 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.068972 -0.231460 -0.250318 -0.113881 -0.120294 -0.393266 -0.361532 -0.369132 -0.318577 -0.322245 -0.584125 0.178848 0.507147 -0.675951 -0.675493 -0.410796 -0.410337 -0.379306 -0.237737 -0.231744 -0.239629 0.349564 -0.315456 -0.361222 -0.211063 -0.185613 -0.116146 0.209536 0.205817 0.210460 0.197342 0.269507 0.214276 0.204638 0.190331 0.191716 0.209162 0.270194 0.212113 0.213815 0.230825 0.202617 0.214764 0.217144 0.211198 0.231833 0.231595 0.236599 0.270081 0.224763 0.227425 0.228554 0.247903 0.266781 0.250954 0.256794 0.00000 2.22439625e+00 -1.75625421e+00 -6.52480966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6539 -4.4640 -1.6584 7.3921 -184.2583 -167.6287 -167.8439 -11.3463 -0.7152 -5.3050 -11.0147 5.6149 5.3997 -11.3463 -0.7152 -5.3050 382.2347 106.3600 -11.3972 71.0189 82.0074 12.5457 66.4431 45.2097 -38.9717 -26.6951 -19754.2056 -4789.2073 -1577.3777 -1294.5807 279.0390 -525.3219 145.0099 623.4532 211.0471 -3919.8913 -3188.9034 -998.7226 136.4388 187.7935 -129.1544 0 -1574.1526912 8.75E-9 8.462E-6 -8.1891257,4.1745613,4.0145644,-8.4356687,-0.5317368,-3.9441643 C01 [X(C22H29Cl1N2O2)] 2.2243963 -1.7562542 -0.652481 @ -0.000012981 -0.000004384 -0.000004193 -0.000008007 0.000009846 0.000005599 0.000000966 0.000016069 0.000000347 0.000012247 -0.000003819 0.000001347 -0.000051222 -0.000028015 0.000017768 -0.000000946 0.000014407 -0.000004817 -0.000011015 -0.000012103 -0.000001230 0.000016366 0.000006546 0.000005716 0.000002671 -0.000001853 0.000002113 -0.000010893 -0.000001467 -0.000013807 0.000027115 0.000022080 0.000017544 0.000018190 -0.000012738 -0.000020683 -0.000004765 0.000009729 -0.000012198 0.000000849 -0.000005423 0.000008780 0.000002190 0.000003777 -0.000000403 0.000013996 -0.000004187 -0.000012260 -0.000004995 -0.000010882 0.000006576 -0.000004600 0.000028789 -0.000010402 0.000000556 -0.000003566 0.000000937 0.000006885 -0.000010230 -0.000001799 0.000002825 -0.000003992 0.000001764 -0.000004188 -0.000003815 -0.000005143 0.000001119 0.000001459 -0.000000032 -0.000002866 0.000001269 -0.000000799 -0.000001610 -0.000002362 -0.000003563 -0.000005193 0.000002082 -0.000001530 0.000023264 0.000014212 0.000004606 -0.000004076 -0.000001910 0.000001576 -0.000001917 0.000000985 -0.000001329 0.000003546 0.000004068 0.000002582 0.000004294 0.000000142 0.000003867 -0.000008116 -0.000005171 -0.000006319 0.000001140 -0.000004785 0.000002740 0.000001378 0.000001329 0.000003458 0.000000073 0.000003553 -0.000001176 -0.000000172 -0.000000364 0.000004606 -0.000003980 -0.000004465 0.000002055 0.000000438 -0.000007108 -0.000000867 -0.000002496 -0.000004324 -0.000007752 -0.000001787 -0.000003358 0.000004608 -0.000000255 -0.000001115 -0.000000099 -0.000003386 0.000001163 0.000000827 0.000000526 -0.000000438 0.000000622 0.000002297 0.000002949 0.000001407 -0.000002506 -0.000003276 0.000001131 0.000001233 0.000002633 0.000002400 -0.000005429 0.000002104 0.000003251 0.000003315 0.000000512 0.000005200 0.000003437 -0.000009734 0.000003765 0.000000528 0.000000550 -0.000001715 0.000002805 -0.000000862 -0.000000963 0.000001738 -0.000002650 -0.000000909 0.000000167 0.000002638 0.000001057 0.000003696 0.000001980 -0.000002207 -0.000002852 0.000002788 0.000000469 0.000000405 0.000000737 -0.000002522 359.7005999999997 AuxInfo=1/0/N:14,15,9,10,21,19,20,6,17,18,25,26,23,24,7,8,11,16,13,27,22,12,1,4,5,3,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,26.1/rA:56ClOO1NNCCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s4;s4;s5;s3s5;s11;s9;s10;s2s12;s13;s13;s17;s18;s19s20;s2;s22;s22;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000056872 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H29ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.7005999999997 0 1 AuxInfo=1/0/N:14,15,9,10,21,19,20,6,17,18,25,26,23,24,7,8,11,16,13,27,22,12,1,4,5,3,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,26.1/rA:56ClOO1NNCCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s4;s4;s5;s3s5;s11;s9;s10;s2s12;s13;s13;s17;s18;s19s20;s2;s22;s22;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25145.inp" -scrdir="/scratch/" chk=000056872-Freq.chk nprocshared=8 mem=31GB #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 000056872 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000265 0.000061 0.125606 0.023120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.857148e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2479.5294840453 336 776 336 104 104 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 56 56 56 1.00e+00 60 F C22H29ClN2O2 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 0 0 0 0 0 0 359.7005999999997 AuxInfo=1/0/N:14,15,9,10,21,19,20,6,17,18,25,26,23,24,7,8,11,16,13,27,22,12,1,4,5,3,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,26.1/rA:56ClOO1NNCCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s4;s4;s5;s3s5;s11;s9;s10;s2s12;s13;s13;s17;s18;s19s20;s2;s22;s22;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327233 0.0664829 0.0569992 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= 25200 NPrTT= 125903 LenC2= 19845 LenP2D= 59218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.46D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 307 309 310 311 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1573.65107110253 -1573.61184087844 0.039230224090 -1573.91698281485 -0.305141936414 -1573.02068746600 0.896295348850 -1574.08159548821 -1.060908022200 -1574.14723109349 -0.065635605285 -1574.15221751182 -0.004986418328 -1574.15258740369 -0.000369891873 -1574.15269074688 -0.000103343188 -1574.15269978145 -0.000009034573 -1574.15263087077 0.000068910677 -1574.15263034688 0.000000523894 -1574.15263150607 -0.000001159186 -1574.15263173782 -0.000000231751 -1574.15263188302 -0.000000145201 -1574.15263188916 -0.000000006144 -1574.15263188939 -0.000000000231 -1574.15263188943 -0.000000000041 -1574.15263188934 0.000000000093 -1574.15263189 19 1.567145802054e+03 -8.643969054853e+03 3.023141136864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1622212858. IVT= 362614 IEndB= 362614 NGot= 4160749568 MDV= 2557672919 LenX= 2557672919 LenY= 2557559582 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 4160748668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1621866717. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 5.03D+02 1.02D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.43D+02 2.96D+00. 168 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 6.05D-01 1.36D-01. 168 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 5.82D-04 4.58D-03. 95 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 1.13D-07 3.63D-05. 8 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 8.68D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 3.11D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 778 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.608 -1.338 250.336 -11.855 -9.093 205.557 556.107 21.901 445.230 -34.149 -44.241 375.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6152.200S 2017-05-24T05:44:29.000+02:00 -100.69807 -18.79968 -18.73130 -14.03524 -13.99882 -10.00192 -9.97453 -9.97268 -9.96223 -9.94135 -9.93521 -9.93316 -9.92979 -9.92833 -9.92412 -9.92189 -9.92136 -9.91595 -9.91460 -9.91080 -9.90850 -9.90781 -9.90719 -9.90661 -9.90261 -9.89400 -9.89251 -9.17709 -7.00284 -6.98905 -6.98887 -0.98335 -0.94445 -0.85918 -0.84502 -0.80672 -0.77736 -0.75894 -0.72238 -0.70939 -0.69659 -0.69497 -0.68593 -0.67476 -0.66512 -0.65051 -0.62602 -0.61344 -0.57045 -0.56982 -0.56328 -0.54643 -0.54380 -0.53099 -0.51347 -0.50098 -0.48867 -0.46765 -0.45947 -0.44941 -0.44205 -0.43591 -0.43480 -0.43174 -0.42316 -0.41446 -0.40995 -0.40585 -0.40192 -0.39716 -0.39191 -0.39024 -0.37864 -0.37632 -0.37292 -0.36029 -0.35758 -0.35003 -0.34763 -0.34457 -0.34079 -0.33478 -0.33256 -0.33002 -0.32588 -0.32233 -0.31891 -0.31764 -0.31628 -0.30869 -0.30224 -0.30036 -0.29709 -0.29558 -0.28843 -0.26493 -0.26092 -0.24023 -0.22751 -0.22697 -0.20656 -0.20210 -0.19601 -0.17381 -0.05161 -0.04314 -0.03947 -0.03584 -0.02279 -0.01124 0.04130 0.05152 0.05876 0.06321 0.06445 0.08491 0.08569 0.08910 0.09250 0.09525 0.09654 0.10586 0.10852 0.10988 0.11329 0.12240 0.12550 0.12802 0.13016 0.13563 0.13808 0.13941 0.14354 0.14455 0.14697 0.15030 0.15125 0.15709 0.15793 0.16011 0.16414 0.17128 0.17334 0.17792 0.17849 0.18466 0.19389 0.19550 0.19977 0.20821 0.20885 0.21253 0.21704 0.21931 0.22359 0.23209 0.23538 0.24335 0.24995 0.25485 0.25772 0.26263 0.26861 0.27662 0.28136 0.28475 0.29149 0.29260 0.29596 0.29882 0.30761 0.31079 0.31522 0.31868 0.32592 0.32754 0.33117 0.33543 0.34299 0.34566 0.34759 0.35063 0.35310 0.35725 0.36009 0.36636 0.36749 0.37262 0.37406 0.38080 0.38538 0.38879 0.39041 0.39324 0.40029 0.40435 0.40714 0.41075 0.41215 0.41591 0.42147 0.42879 0.43236 0.43888 0.44273 0.44498 0.45037 0.45264 0.45727 0.47007 0.47322 0.48055 0.48618 0.48819 0.49632 0.50835 0.51392 0.52011 0.52840 0.53247 0.53908 0.56031 0.58676 0.60231 0.61030 0.61640 0.62055 0.62770 0.63253 0.63821 0.65405 0.66752 0.67359 0.68315 0.68993 0.70191 0.71862 0.72968 0.73275 0.75337 0.77881 0.78303 0.79480 0.80065 0.82056 0.84016 0.84689 0.85893 0.87352 0.88177 0.88580 0.89278 0.89741 0.90692 0.91337 0.91994 0.93080 0.93505 0.95104 0.95644 0.96580 0.97754 0.98158 0.98689 0.99946 1.01346 1.02348 1.02706 1.03915 1.04842 1.05256 1.06720 1.07282 1.07646 1.09063 1.10211 1.10330 1.11436 1.12848 1.13819 1.15614 1.16077 1.17008 1.18065 1.18876 1.20563 1.21952 1.23100 1.24897 1.25908 1.28884 1.30689 1.32304 1.33465 1.35590 1.36822 1.38148 1.39974 1.45406 1.45782 1.51082 1.51406 1.57558 1.72177 1.80610 5.87956 5.91042 5.91444 8.80777 22.26107 22.31474 22.43892 22.48559 22.50137 22.51766 22.53300 22.55209 22.55732 22.55930 22.58853 22.60580 22.61138 22.62326 22.63545 22.64270 22.66205 22.67499 22.67776 22.68283 22.76159 22.78281 31.51990 31.53057 41.56064 41.57096 217.70897 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 51 52 53 54 55 56 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.068967 -0.231413 -0.250289 -0.113728 -0.120185 -0.393533 -0.361090 -0.369026 -0.319020 -0.322075 -0.584317 0.178775 0.507285 -0.675811 -0.675672 -0.410685 -0.410318 -0.379374 -0.237762 -0.231745 -0.239631 0.349437 -0.315312 -0.361320 -0.211051 -0.185500 -0.116213 0.209565 0.205848 0.210374 0.197255 0.269436 0.214268 0.204737 0.190338 0.191674 0.209110 0.270233 0.212133 0.213809 0.230786 0.202595 0.214794 0.217176 0.211236 0.231811 0.231572 0.236567 0.270144 0.224753 0.227438 0.228537 0.247859 0.266795 0.250948 0.256749 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 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.068967 -0.231413 -0.250289 -0.113728 -0.120185 0.021881 0.046539 0.114679 0.076055 0.078709 -0.101951 0.178775 0.507285 -0.028621 -0.032467 0.052698 -0.173751 -0.109230 -0.013009 -0.004307 -0.011094 0.349437 -0.067453 -0.094525 0.039897 0.071249 -0.116213 0.00000 -2.15993372e+00 -1.81787586e+00 6.99543919e-01 3.54608019e+02 -1.33778775e+00 2.50336231e+02 -1.18545108e+01 -9.09274127e+00 2.05556894e+02 -5.6233 -4.4511 -0.0013 -0.0012 0.0009 2.0908 9.0567 15.1362 22.5405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.8046 14.5706 22.3529 27.2017 31.3628 31.9820 43.9933 48.7873 54.6135 70.9506 81.4613 90.9061 99.4780 127.3540 149.4253 169.6647 180.8832 186.8544 203.0113 217.4396 227.3638 244.6740 268.0991 287.1648 296.8133 299.8731 315.3796 338.6244 363.6168 384.0927 402.1742 403.5785 416.6168 433.2945 441.8561 463.7322 472.8365 497.0872 498.9290 513.2884 564.7369 601.4882 618.1001 623.7189 632.1773 663.2527 695.1126 697.7232 706.2585 749.3491 775.0519 783.8927 797.1349 797.5237 798.1085 815.2368 825.5848 831.4318 857.5404 863.9286 910.1744 917.6768 923.1783 935.2373 943.5437 955.4492 975.9785 979.4314 989.2193 990.4830 998.9673 1001.3843 1019.9190 1026.5652 1036.0764 1055.5362 1067.8587 1070.8979 1073.3729 1074.4620 1083.4226 1089.8920 1107.9572 1116.2088 1140.5508 1169.6966 1172.6882 1175.2746 1187.8858 1194.1903 1203.2974 1213.7114 1222.7649 1229.2273 1255.9477 1260.1989 1281.5282 1284.9951 1289.1137 1293.4095 1312.2758 1328.3768 1340.6688 1348.5426 1357.2062 1360.4962 1364.6708 1373.1739 1375.6701 1383.1721 1385.2192 1389.8653 1404.8376 1411.5141 1444.2297 1454.0740 1458.4680 1462.8957 1464.0416 1464.7487 1471.7454 1476.8739 1478.3445 1482.4539 1482.8799 1486.2547 1489.9958 1502.5942 1582.4802 1593.7883 1605.0895 1608.5522 1613.0088 2857.7520 2864.8264 2889.3242 2937.5694 2981.3566 2983.0257 2985.3978 2999.8732 3001.7904 3004.8546 3022.4913 3025.0177 3037.4481 3041.1412 3064.7377 3074.8889 3077.2135 3078.3369 3085.0969 3087.3887 3110.4330 3124.3558 3134.6876 3145.8553 3154.0209 3161.9109 3162.3613 3173.9329 3181.6215 3.8509 7.0713 4.0354 4.6435 3.8871 5.1536 3.9323 4.9422 3.7351 5.3060 4.2585 2.0249 2.8859 6.4094 3.8707 5.4090 3.2499 2.6317 1.4370 2.1733 1.8721 4.0262 3.9351 2.0591 2.1052 3.1401 6.9437 2.0992 3.6743 7.0081 2.3497 2.4445 3.0033 2.9575 3.3350 2.5286 4.0415 3.3959 2.7349 4.7677 3.5415 5.4564 6.2043 7.1232 4.3324 4.5171 2.1635 3.4164 1.7610 2.2775 1.5499 2.9318 1.2376 1.2015 1.3056 3.3357 1.5251 3.6299 1.2488 2.4268 2.0036 1.9455 1.3476 1.7667 1.8774 1.3428 2.6335 1.4135 6.1602 3.9845 1.3237 2.0298 2.8379 2.2334 2.9970 2.2550 2.0544 2.5507 1.8993 2.6678 2.1991 1.7128 1.3069 1.9130 1.8619 1.5288 1.1029 1.3985 1.1428 1.8010 1.9861 2.7949 1.5129 1.9823 1.4817 1.5502 1.2254 1.1978 1.2598 1.2085 1.2583 1.2955 1.3963 1.3160 1.3695 1.3411 1.3196 4.7994 1.3597 6.4542 1.2506 1.2390 3.7298 2.3561 2.0946 1.1431 1.2387 1.0759 1.0758 1.0901 1.0642 1.4531 1.2605 1.3638 1.4833 1.0778 1.0819 1.1240 7.3359 6.0719 6.6992 8.0935 6.0512 1.0721 1.0715 1.0709 1.0560 1.0359 1.0356 1.0610 1.0910 1.0652 1.0692 1.0878 1.0917 1.0877 1.0957 1.1038 1.0982 1.0999 1.0984 1.1001 1.1005 1.0878 1.0862 1.0915 1.0962 1.0877 1.0886 1.1014 1.0966 1.0978 0.0000 0.0009 0.0012 0.0020 0.0023 0.0031 0.0045 0.0069 0.0066 0.0157 0.0166 0.0099 0.0168 0.0612 0.0509 0.0917 0.0626 0.0541 0.0349 0.0605 0.0570 0.1420 0.1666 0.1000 0.1093 0.1664 0.4069 0.1418 0.2862 0.6091 0.2239 0.2346 0.3071 0.3271 0.3836 0.3204 0.5324 0.4944 0.4011 0.7401 0.6655 1.1631 1.3966 1.6327 1.0201 1.1708 0.6159 0.9799 0.5175 0.7535 0.5485 1.0615 0.4633 0.4503 0.4900 1.3062 0.6125 1.4784 0.5411 1.0672 0.9779 0.9653 0.6767 0.9104 0.9848 0.7222 1.4779 0.7989 3.5516 2.3031 0.7783 1.1993 1.7393 1.3867 1.8955 1.4803 1.3803 1.7235 1.2893 1.8146 1.5209 1.1987 0.9452 1.4043 1.4270 1.2324 0.8936 1.1381 0.9501 1.5132 1.6943 2.4257 1.3327 1.7648 1.3770 1.4505 1.1857 1.1653 1.2335 1.1912 1.2767 1.3469 1.4787 1.4100 1.4863 1.4625 1.4480 5.3320 1.5161 7.2752 1.4139 1.4102 4.3370 2.7657 2.5741 1.4240 1.5524 1.3566 1.3586 1.3780 1.3581 1.8674 1.6231 1.7659 1.9217 1.4027 1.4152 1.4952 10.8238 9.0873 10.1689 12.3383 9.2760 5.1585 5.1814 5.2672 5.3690 5.4249 5.4293 5.5714 5.7845 5.6552 5.6881 5.8548 5.8859 5.9127 5.9707 6.1082 6.1179 6.1366 6.1325 6.1692 6.1805 6.2005 6.2471 6.3193 6.3915 6.3750 6.4126 6.4898 6.5086 6.5472 0.1591 0.0385 0.2136 0.2219 0.1538 0.3411 0.2460 0.0963 0.4474 0.5554 2.6151 0.3282 1.1172 0.4669 4.4326 1.0656 1.8704 7.7495 1.3516 0.1055 0.3750 5.3960 2.1907 4.3261 0.0709 0.0520 1.7343 1.6397 7.9246 8.1243 2.9615 3.1046 0.1127 3.9463 6.8652 4.5692 1.8125 15.1070 20.7915 4.4887 1.2696 8.0061 0.5641 0.4978 32.8148 32.6407 12.6310 0.5271 59.7222 28.5169 7.5085 5.0616 14.0261 6.4648 17.3322 7.7591 65.0612 7.2862 0.3367 8.9862 2.7193 2.1818 0.0407 1.4215 11.8628 0.4061 31.4118 1.5292 0.3117 34.5067 0.7047 11.3532 70.0073 8.3101 21.7535 9.7283 6.6051 39.6975 31.6004 23.5371 2.6473 24.3360 14.2320 18.9815 39.6015 78.8316 14.5482 22.5093 6.0158 37.3344 140.9853 7.4582 147.4189 92.2566 14.9164 39.6114 5.9412 4.9850 0.1791 12.2451 2.8759 7.4794 1.5881 9.8324 9.5443 7.6992 2.7873 21.7494 0.8116 8.7759 19.0245 16.0897 8.8117 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