Gaussian 09 GINC-KIMIK2025 CBGUSER 000052927 EM64L-G09RevD.01 18-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 363.6892999999997 1 1 AuxInfo=1/0/N:19,27,26,13,25,23,10,8,18,20,17,12,24,11,14,16,7,22,21,9,15,1,6,5,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1/rA:49ClO1OONNCCC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s8;s9;s10s11;s7;s9;s2s6s7;s6s14;s11;s12;s13;s14;s3s17;s4s18s21;s16;s1s20;s23s24;s3;s4;s7;s8;s8;s10;s10;s13;s13;s17;s6;s18;s19;s19;s19;s20;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9818.inp" -scrdir="/scratch/" chk=000052927.chk nprocshared=4 mem=7GB #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 000052927 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 16 17 17 18 18 19 19 19 20 20 21 23 23 24 25 26 26 26 27 27 27 24 15 21 26 22 27 7 8 9 15 16 36 13 15 28 10 29 30 11 14 12 31 32 12 17 18 19 33 34 16 20 23 21 35 22 37 38 39 40 24 41 22 25 42 25 43 44 45 46 47 48 49 1.7205 1.2362 1.3629 1.426 1.3622 1.4262 1.4987 1.5132 1.3024 1.3722 1.4049 1.0172 1.5207 1.5172 1.0988 1.5217 1.0959 1.0951 1.5057 1.4937 1.4984 1.0959 1.0971 1.4022 1.3997 1.3983 1.5188 1.0933 1.0978 1.4003 1.4069 1.4041 1.396 1.0865 1.394 1.0872 1.0944 1.0947 1.0949 1.3941 1.0886 1.394 1.3942 1.0881 1.3896 1.0868 1.0946 1.0948 1.0934 1.0946 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 7 7 8 15 15 16 5 5 5 13 13 15 5 5 5 10 10 29 5 5 11 8 8 8 12 12 31 9 9 12 10 10 11 7 7 7 19 19 33 9 9 16 2 2 6 6 6 14 11 11 21 12 12 22 13 13 13 38 38 39 14 14 24 3 3 17 4 4 18 16 16 25 1 1 20 23 23 24 3 3 3 44 44 45 4 4 4 47 47 48 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 8 9 9 16 36 36 13 15 28 15 28 28 10 29 30 29 30 30 11 14 14 12 31 32 31 32 32 12 17 17 11 18 18 19 33 34 33 34 34 16 20 20 6 7 7 14 23 23 21 35 35 22 37 37 38 39 40 39 40 40 24 41 41 17 22 22 18 21 21 25 42 42 20 25 25 24 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.0019 117.029 114.8209 124.5011 120.6144 128.1593 115.6542 116.0269 112.1582 109.8876 105.825 116.2717 107.185 104.6699 110.2871 106.6753 108.5906 112.6337 109.2866 109.2665 118.953 122.4372 118.6081 108.9855 109.1422 111.064 110.8921 108.9649 107.7943 117.8967 122.3915 119.6768 118.3987 121.6098 119.9893 111.6128 113.0741 109.6171 107.8893 108.3753 106.0229 123.143 117.5471 119.2124 120.7173 119.5286 119.6251 124.4917 116.2544 119.2538 119.9297 121.2523 118.8154 120.0142 120.1259 119.8554 111.4842 111.2103 110.0875 108.4205 107.6805 107.8166 120.7509 120.1405 119.0986 119.314 120.4265 120.2595 119.436 120.5246 120.036 120.8217 120.5144 118.6122 120.0673 120.0937 119.8297 119.8237 119.2258 120.9407 110.6281 110.4978 108.2664 110.0843 108.6425 108.6582 110.5058 108.2515 110.6385 108.6541 110.0896 108.637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 21 21 21 27 27 22 22 22 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 16 16 36 36 15 15 36 36 5 5 5 15 15 15 28 28 28 5 5 13 13 28 28 5 5 5 29 29 29 30 30 30 5 5 14 14 5 5 11 11 8 8 31 31 32 32 9 9 17 17 9 9 12 12 10 10 11 11 7 7 7 33 33 33 34 34 34 9 9 20 20 9 9 16 16 6 6 14 14 11 11 35 35 12 12 37 37 14 14 41 41 3 3 17 17 16 16 42 42 1 1 20 20 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 21 21 26 26 26 22 22 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 17 22 44 45 46 18 21 47 48 49 13 15 28 13 15 28 10 29 30 10 29 30 11 14 11 14 2 7 2 7 14 23 14 23 19 33 34 19 33 34 19 33 34 2 6 2 6 2 6 12 31 32 12 31 32 12 31 32 12 17 12 17 16 20 16 20 11 18 11 18 11 18 10 18 10 18 21 35 21 35 22 37 22 37 38 39 40 38 39 40 38 39 40 6 23 6 23 24 41 24 41 25 42 25 42 3 22 3 22 4 21 4 21 1 25 1 25 4 18 4 18 24 43 24 43 23 43 23 43 90.0053 -90.0052 60.8778 -61.2938 179.8206 89.3355 -90.0007 -61.6887 179.435 60.5021 108.7774 -120.2608 -7.775 -74.1182 56.8436 169.3295 -148.8821 88.5003 -29.1557 33.8905 -88.7271 153.6169 -170.3092 10.1591 6.637 -172.8947 -173.5967 10.5521 11.2177 -164.6335 25.1939 -154.6939 -159.6357 20.4764 -171.0225 67.1126 -50.9443 61.342 -60.5228 -178.5797 -55.2913 -177.1561 64.787 117.9349 -66.1641 -113.3202 62.5808 4.7022 -179.3968 -54.2134 -175.4529 65.8397 64.8371 -56.4024 -175.1098 -173.5178 65.2426 -53.4648 -25.9128 151.9267 153.637 -28.5235 -49.1126 134.5107 131.3542 -45.0226 38.0417 -142.4933 158.2076 -22.3273 -83.2993 96.1657 1.1092 -178.3648 -176.7911 3.7349 179.2519 -1.3425 -2.9457 176.4598 178.378 -0.856 -2.1654 178.6007 -63.8491 57.2824 176.714 60.9611 -177.9074 -58.4758 175.3451 -63.5233 55.9083 10.4889 -169.6263 -173.1917 6.693 172.2671 -6.5721 -4.2572 176.9035 175.0571 -2.2907 -4.837 177.8152 -179.4227 0.5879 1.1573 -178.8322 -179.5447 -0.2052 -0.3086 179.0309 -179.0919 -0.2049 -0.2407 178.6462 0.3402 -178.992 -179.6704 0.9973 0.3731 -178.4983 177.7704 -1.101 -178.9575 -0.1059 2.1559 -178.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 294 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 18862 LenP2D= 58340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.44D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00052 0.00257 0.00412 0.00494 0.00519 0.00852 0.00943 0.01114 0.01275 0.01342 0.01517 0.01673 0.01689 0.01814 0.01915 0.01982 0.02030 0.02089 0.02099 0.02105 0.02130 0.02142 0.02184 0.02190 0.02212 0.02239 0.02317 0.02489 0.02797 0.03409 0.03704 0.03841 0.04237 0.04715 0.05010 0.05079 0.05481 0.05537 0.05700 0.05848 0.06210 0.07177 0.08247 0.08504 0.08840 0.09028 0.10195 0.10210 0.10714 0.10919 0.11368 0.12105 0.14284 0.15202 0.15658 0.15784 0.15891 0.15964 0.15983 0.15994 0.15999 0.16003 0.16011 0.16023 0.16045 0.16151 0.16168 0.16206 0.18320 0.20321 0.20458 0.21245 0.21906 0.22539 0.22694 0.22854 0.23364 0.23835 0.24020 0.24506 0.24679 0.24799 0.24855 0.24967 0.25014 0.25174 0.26545 0.28790 0.29200 0.29824 0.30225 0.30693 0.30762 0.31227 0.32152 0.32493 0.33242 0.33836 0.33937 0.33989 0.34135 0.34153 0.34181 0.34228 0.34238 0.34259 0.34284 0.34290 0.34338 0.34414 0.34443 0.34505 0.34882 0.35028 0.35064 0.35142 0.35187 0.35517 0.36221 0.37296 0.40770 0.40979 0.41512 0.41716 0.42286 0.43895 0.44659 0.44781 0.45122 0.45764 0.45893 0.46181 0.46928 0.48243 0.48870 0.49289 0.51547 0.58786 0.59383 0.89109 RFO step: Lambda=-9.16114183D-07. 1 2 0.00084349 0.00000074 0.00000085 0.00000065 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 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 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 3.41553 2.37421 2.66235 2.81439 2.60063 2.82308 2.83329 2.84114 2.56225 2.64364 2.67595 1.94087 2.94200 2.92409 2.08303 2.89934 2.09364 2.07960 2.76734 2.79966 2.86260 2.08427 2.09465 2.71647 2.69791 2.63974 2.91912 2.08288 2.09197 2.70715 2.69668 2.68384 2.64862 2.06590 2.69232 2.06817 2.08699 2.08757 2.08483 2.64652 2.06523 2.71679 2.65451 2.06988 2.67027 2.06646 2.09003 2.08865 2.07701 2.08484 2.07608 2.07782 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0.00001 3.41542 2.37422 2.66234 2.81441 2.60069 2.82321 2.83336 2.84118 2.56218 2.64364 2.67599 1.94087 2.94195 2.92413 2.08303 2.89935 2.09364 2.07960 2.76737 2.79970 2.86261 2.08427 2.09465 2.71650 2.69788 2.63975 2.91914 2.08288 2.09198 2.70715 2.69664 2.68383 2.64862 2.06590 2.69231 2.06817 2.08699 2.08758 2.08484 2.64655 2.06523 2.71681 2.65452 2.06988 2.67029 2.06647 2.09003 2.08864 2.07701 2.08483 2.07609 2.07784 1.99558 2.12283 2.02677 2.16743 2.08628 2.23477 1.98072 2.04895 1.99994 1.92214 1.84798 2.00709 1.86481 1.80244 1.92845 1.89024 1.88000 1.93513 1.93743 1.89086 2.07775 2.11111 2.09431 1.89799 1.90406 1.92050 1.94169 1.93190 1.86754 2.09390 2.12124 2.06800 2.05115 2.13972 2.09226 1.94079 1.94932 1.87114 1.91816 1.91545 1.86677 2.16276 2.05271 2.06681 2.11841 2.11857 2.04612 2.14228 2.05457 2.08585 2.12412 2.11937 2.03949 2.12189 2.11375 2.04675 1.95492 1.94946 1.91727 1.87814 1.87926 1.88185 2.10650 2.08592 2.09068 2.06440 2.13335 2.08494 2.01189 2.19691 2.07377 2.11817 2.08260 2.08212 2.08227 2.08807 2.11284 2.07348 2.10422 2.10524 1.93901 1.92099 1.83736 1.91889 1.92528 1.92097 1.87797 1.82944 1.95017 1.92303 1.92646 1.95329 1.80884 -1.36701 1.04454 -1.08504 3.12858 2.49943 -0.68049 -1.44781 2.78848 0.66954 2.05586 -1.93211 0.00535 -1.16534 1.12987 3.06733 -2.50130 1.65922 -0.38233 0.71598 -1.40669 2.83495 -3.10825 0.03838 -0.04882 3.09781 3.02605 -0.10234 0.09902 -3.02938 0.71286 -2.46251 -2.65049 0.45732 -2.99969 1.13368 -0.90587 1.02991 -1.11991 3.12373 -0.95879 -3.10861 1.13503 2.09300 -1.06179 -1.89872 1.22967 0.12601 -3.02878 -0.96923 -3.08985 1.14948 1.12669 -0.99392 -3.03778 -3.05384 1.10874 -0.93512 -0.34102 2.78896 2.79558 -0.35762 -0.78239 2.40569 2.36429 -0.73082 0.63286 -2.49742 2.73032 -0.39996 -1.47886 1.67404 0.01128 -3.14130 -3.11905 0.01156 3.13954 -0.02441 -0.01350 3.10573 3.09687 -0.00043 -0.03315 -3.13046 -1.09768 1.01063 3.09794 1.06989 -3.10499 -1.01768 3.11817 -1.05670 1.03061 0.09004 -3.01719 -3.09839 0.07757 3.05156 -0.10318 -0.04617 3.08228 3.12445 0.00937 -0.04979 3.11831 -3.13901 0.03586 0.02397 -3.08435 -3.12207 0.05498 -0.02313 -3.12927 3.13205 -0.01509 0.00363 3.13968 0.01873 3.12076 3.12568 -0.05547 -0.01149 -3.12940 3.10359 -0.01431 -3.10283 0.01506 0.04432 -3.12097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000010 0.005094 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.974078e-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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 16 17 17 18 18 19 19 19 20 20 21 23 23 24 25 26 26 26 27 27 27 24 15 21 26 22 27 7 8 9 15 16 36 13 15 28 10 29 30 11 14 12 31 32 12 17 18 19 33 34 16 20 23 21 35 22 37 38 39 40 24 41 22 25 42 25 43 44 45 46 47 48 49 1.8074 1.2564 1.4089 1.4893 1.3762 1.4939 1.4993 1.5035 1.3559 1.399 1.4161 1.0271 1.5568 1.5474 1.1023 1.5343 1.1079 1.1005 1.4644 1.4815 1.5148 1.1029 1.1084 1.4375 1.4277 1.3969 1.5447 1.1022 1.107 1.4326 1.427 1.4202 1.4016 1.0932 1.4247 1.0944 1.1044 1.1047 1.1032 1.4005 1.0929 1.4377 1.4047 1.0953 1.413 1.0935 1.106 1.1053 1.0991 1.1033 1.0986 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 7 7 8 15 15 16 5 5 5 13 13 15 5 5 5 10 10 29 5 5 11 8 8 8 12 12 31 9 9 12 10 10 11 7 7 7 19 19 33 9 9 16 2 2 6 6 6 14 11 11 21 12 12 22 13 13 13 38 38 39 14 14 24 3 3 17 4 4 18 16 16 25 1 1 20 23 23 24 3 3 3 44 44 45 4 4 4 47 47 48 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 8 9 9 16 36 36 13 15 28 15 28 28 10 29 30 29 30 30 11 14 14 12 31 32 31 32 32 12 17 17 11 18 18 19 33 34 33 34 34 16 20 20 6 7 7 14 23 23 21 35 35 22 37 37 38 39 40 39 40 40 24 41 41 17 22 22 18 21 21 25 42 42 20 25 25 24 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.3401 121.6396 116.1261 124.1832 119.5357 128.0439 113.4861 117.3984 114.5866 110.1347 105.8835 114.9943 106.8446 103.2729 110.4932 108.3032 107.7169 110.8762 111.0039 108.3368 119.0455 120.9584 119.9954 108.7485 109.0956 110.0346 111.2519 110.6883 107.0015 119.9731 121.5372 118.4865 117.5221 122.5977 119.8772 111.1996 111.6864 107.2077 109.904 109.7478 106.958 123.922 117.6076 118.4186 121.375 121.3855 117.2349 122.7442 117.7176 119.5101 121.7043 121.4272 116.8567 121.5768 121.1071 117.2702 112.009 111.6955 109.8518 107.6097 107.6733 107.8217 120.6932 119.5142 119.7883 118.2841 122.2291 119.4579 115.2702 125.8773 118.8175 121.3639 119.3215 119.2975 119.3035 119.6362 121.0595 118.7992 120.5643 120.6225 111.0961 110.0657 105.2743 109.9434 110.3115 110.0621 107.6068 104.8157 111.7393 110.1822 110.3697 111.9169 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 21 21 21 27 27 22 22 22 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 16 16 36 36 15 15 36 36 5 5 5 15 15 15 28 28 28 5 5 13 13 28 28 5 5 5 29 29 29 30 30 30 5 5 14 14 5 5 11 11 8 8 31 31 32 32 9 9 17 17 9 9 12 12 10 10 11 11 7 7 7 33 33 33 34 34 34 9 9 20 20 9 9 16 16 6 6 14 14 11 11 35 35 12 12 37 37 14 14 41 41 3 3 17 17 16 16 42 42 1 1 20 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 21 21 26 26 26 22 22 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 17 22 44 45 46 18 21 47 48 49 13 15 28 13 15 28 10 29 30 10 29 30 11 14 11 14 2 7 2 7 14 23 14 23 19 33 34 19 33 34 19 33 34 2 6 2 6 2 6 12 31 32 12 31 32 12 31 32 12 17 12 17 16 20 16 20 11 18 11 18 11 18 10 18 10 18 21 35 21 35 22 37 22 37 38 39 40 38 39 40 38 39 40 6 23 6 23 24 41 24 41 25 42 25 42 3 22 3 22 4 21 4 21 1 25 1 25 4 18 4 18 24 43 24 43 23 43 23 103.5404 -78.4256 59.8212 -62.1936 179.23 143.225 -38.9643 -82.8689 159.8503 38.4423 117.7851 -110.712 0.3002 -66.7749 64.7281 175.7402 -143.3171 95.0599 -21.9111 41.018 -80.605 162.4241 -178.0892 2.2056 -2.795 177.4997 173.3929 -5.8436 5.6717 -173.5649 40.831 -141.1069 -151.8601 26.202 -171.8669 64.957 -51.8993 59.0113 -64.1648 178.9789 -54.9309 -178.107 65.0367 119.917 -60.8465 -108.7936 70.4429 7.2122 -173.5513 -55.5299 -177.0352 65.8616 64.5602 -56.9451 -174.0483 -174.9689 63.5259 -53.5773 -19.5389 159.7923 160.1692 -20.4995 -44.8224 137.8412 135.4751 -41.8613 36.2596 -143.0958 156.438 -22.9174 -84.7312 95.9135 0.6459 -179.9804 -178.7056 0.6681 179.8816 -1.405 -0.7775 177.9359 177.4451 -0.0248 -1.8956 -179.3655 -62.8929 57.9046 177.4982 61.2989 -177.9036 -58.31 178.658 -60.5445 59.0491 5.1534 -172.8753 -177.5303 4.441 174.8426 -5.9104 -2.6444 176.6025 179.0227 0.5403 -2.8503 178.6674 -179.8635 2.0465 1.3671 -176.723 -178.8904 3.1341 -1.3275 -179.3029 179.4547 -0.8628 0.2098 179.8923 1.0872 178.8276 179.0989 -3.1607 -0.6582 -179.303 177.8245 -0.8203 -177.7815 0.8625 2.5371 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.6892999999997 AuxInfo=1/0/N:19,27,26,13,25,23,10,8,18,20,17,12,24,11,14,16,7,22,21,9,15,1,6,5,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1/rA:49ClO1OONNCCC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s8;s9;s10s11;s7;s9;s2s6s7;s6s14;s11;s12;s13;s14;s3s17;s4s18s21;s16;s1s20;s23s24;s3;s4;s7;s8;s8;s10;s10;s13;s13;s17;s6;s18;s19;s19;s19;s20;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.066869 0.000000 6.094845 8.232822 0.000000 7.846599 9.111376 2.776108 0.000000 6.257837 3.393166 6.008228 6.371881 0.000000 5.923170 2.268072 6.929655 8.305044 3.060919 0.000000 6.737804 2.383025 7.323755 7.860011 1.498724 2.498624 0.000000 7.456271 4.183830 6.273019 5.993155 1.513203 4.428263 2.537712 0.000000 5.172231 4.092522 4.927372 5.663581 1.302384 3.022003 2.480643 2.448111 0.000000 7.250421 5.623216 5.651384 4.909045 2.490441 5.493579 3.786926 1.521745 2.819501 0.000000 5.433690 5.296894 3.659689 4.158936 2.421136 4.315920 3.842516 2.806030 1.505689 2.491979 0.000000 6.501919 5.956272 4.153991 3.657762 2.844390 5.394023 4.337494 2.458534 2.491807 1.498366 1.402246 0.000000 6.348246 3.466281 8.091219 8.643099 2.505549 3.164344 1.520669 3.527816 3.194382 4.458084 4.606685 5.095645 0.000000 4.016538 4.284225 5.240982 6.538986 2.452438 2.482463 2.960871 3.847685 1.493748 4.237359 2.579188 3.800664 3.242153 0.000000 6.881005 1.236199 7.401758 8.351974 2.468816 1.372218 1.517190 3.594363 3.014784 4.895177 4.348789 5.129536 2.580061 3.085242 0.000000 4.524991 3.595756 6.145713 7.690865 3.105636 1.404869 3.006068 4.592312 2.545465 5.314110 3.748638 4.985594 3.313783 1.400318 2.497760 0.000000 5.113890 6.080234 2.381040 3.666146 3.660798 4.807858 4.960554 4.141892 2.546420 3.781678 1.399699 2.422595 5.719550 3.036170 5.156076 4.070508 0.000000 7.138377 7.222174 3.662366 2.380122 4.231211 6.644367 5.723952 3.693254 3.785629 2.529135 2.425193 1.398276 6.484147 4.964417 6.447198 6.172019 2.795281 0.000000 7.415641 3.567720 9.521963 10.122044 3.845832 3.766402 2.514100 4.720933 4.625307 5.799661 6.069108 6.545707 1.518828 4.533387 3.094150 4.234431 7.150640 7.938547 0.000000 2.703132 5.663651 5.022221 6.442106 3.573434 3.739186 4.190493 4.812017 2.480863 4.815363 3.030310 4.195677 4.125306 1.406944 4.450904 2.421458 3.160389 5.145664 5.419696 0.000000 5.915309 7.315711 1.362935 2.393254 4.811921 6.173644 6.203342 4.965989 3.818694 4.288872 2.420263 2.791172 6.982327 4.407910 6.461418 5.459097 1.395970 2.414893 8.440775 4.350168 0.000000 6.876513 7.820760 2.392747 1.362166 5.041894 6.974061 6.525056 4.789477 4.301732 3.803174 2.796838 2.418325 7.308017 5.207634 7.019014 6.367574 2.419345 1.393964 8.785412 5.207414 1.394009 0.000000 3.994502 4.630825 6.662230 8.535648 4.482724 2.385440 4.298684 5.975746 3.808879 6.603582 4.846772 6.159091 4.324805 2.419517 3.669507 1.404101 4.886066 7.250560 5.021331 2.776826 6.207991 7.269693 0.000000 1.720453 6.360267 5.693186 7.464537 4.812501 4.204138 5.179140 6.140576 3.772746 6.208630 4.335702 5.552319 4.944803 2.434926 5.189140 2.804734 4.196943 6.419757 6.019389 1.394120 5.300477 6.310438 2.408708 0.000000 2.699711 5.929721 6.465037 8.439405 5.181603 3.678847 5.229643 6.633754 4.289938 6.983542 5.089209 6.399324 5.041670 2.804722 4.876881 2.433387 4.944881 7.360490 5.858552 2.408699 6.144644 7.249322 1.394215 1.389596 0.000000 5.564243 9.185388 1.426040 3.397912 6.813669 7.648865 8.100738 7.192857 5.632672 6.444793 4.456268 4.976447 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8.745291 9.259120 4.490843 5.916192 5.474182 10.468706 11.609730 3.114329 5.855728 5.085598 7.357814 6.382767 2.559309 3.115808 7.246769 3.816960 9.164990 0.000000 8.385317 3.572187 10.121110 10.499473 4.178173 4.471850 2.812090 4.818212 5.189547 5.921415 6.510518 6.847423 2.206402 5.305469 3.431177 5.033118 7.711245 8.224284 1.104697 6.272682 8.966318 9.209005 5.874871 6.923748 6.777169 10.855834 11.626859 2.509079 5.443994 4.220909 6.594899 5.667928 3.110466 2.550095 7.821788 5.063245 8.701948 1.782752 0.000000 7.369953 4.614533 10.118314 10.794414 4.734797 4.704044 3.514993 5.699290 5.379756 6.564002 6.735056 7.268822 2.181927 5.098492 4.125859 4.832087 7.779796 8.631387 1.103246 5.728476 9.075460 9.477967 5.337653 6.118426 5.971503 10.656827 11.937481 3.719203 6.462337 5.320355 7.400573 6.129205 2.507242 2.511982 7.749737 5.314511 9.212461 1.782305 1.784243 0.000000 2.896847 6.496851 4.409630 5.819246 3.845574 4.672908 4.661264 4.877328 2.679006 4.624160 2.764858 3.831340 4.533923 2.183423 5.250197 3.448450 2.733650 4.594971 5.952726 1.092870 3.744021 4.601584 3.905684 2.162506 3.435537 4.573746 6.751687 5.629978 5.460620 5.658445 5.660887 4.465999 3.806024 4.555903 2.583674 5.495437 5.555597 6.263323 6.740052 6.215869 0.000000 4.952970 4.629207 7.618200 9.660646 5.223875 2.632256 4.769727 6.661909 4.739847 7.538687 5.848066 7.179941 4.764443 3.454653 3.893434 2.177249 5.917663 8.290121 5.146420 3.908242 7.234848 8.344777 1.095335 3.417842 2.163053 8.308460 10.209290 5.728776 6.819635 7.144841 8.551672 7.708583 4.033071 5.730062 5.145880 2.414434 9.294528 4.493765 6.067133 5.563832 5.000846 0.000000 2.932345 6.806787 7.152210 9.510348 6.308251 4.601950 6.214942 7.763800 5.426879 8.218026 6.202818 7.586454 5.862981 3.951497 5.824419 3.454067 5.914506 8.493328 6.506972 3.439817 7.049293 8.297268 2.175134 2.183274 1.093524 7.411062 10.031306 7.293099 8.098736 8.377841 9.296940 8.205864 4.837087 6.546269 5.010740 4.713271 9.544002 6.140077 7.561043 6.618295 4.336674 2.496840 0.000000 6.329540 10.258556 2.151050 2.873650 7.325961 8.656091 8.696222 7.474945 6.198176 6.493290 4.920758 5.066172 9.115716 6.504188 9.198193 7.706707 3.869306 4.254844 10.643869 5.842153 2.733510 3.016354 8.187496 6.504824 7.661256 1.105996 3.035062 9.407175 7.600464 8.481276 6.903045 6.719034 8.660047 8.952003 4.225547 9.305214 4.834847 10.986317 11.212247 11.062117 5.075947 9.178458 8.316910 0.000000 4.573589 9.430275 2.137564 4.139852 6.690031 7.574345 7.895993 7.196811 5.415140 6.453405 4.433401 5.046514 8.148201 5.339889 8.294733 6.457792 3.263252 4.714477 9.623414 4.446736 2.735089 3.670447 6.723326 4.875146 6.033920 1.105264 4.455891 8.753316 7.420192 8.201850 7.120358 6.587966 7.524821 8.105187 3.217301 8.189364 5.555876 9.880558 10.324427 9.970461 3.775895 7.711781 6.607261 1.810732 0.000000 6.014265 10.446742 2.070879 4.197042 7.918277 8.626449 9.176251 8.295912 6.662375 7.577653 5.560121 6.081224 9.621772 6.652148 9.404630 7.628449 4.227538 5.487154 11.089044 5.931794 3.325812 4.157173 7.858233 6.276191 7.245938 1.099108 3.877401 9.995886 8.312306 9.358451 8.101371 7.895580 9.039037 9.650418 4.140604 9.113717 6.233108 11.265117 11.757263 11.525997 5.412778 8.747454 7.735869 1.809751 1.806405 0.000000 9.355044 9.996156 3.634961 2.108559 7.535855 9.085060 8.984562 7.054912 6.854576 6.243513 5.464808 5.048268 9.980614 7.726646 9.303382 8.719248 4.830433 3.892400 11.426578 7.820544 3.615652 2.944965 9.595097 8.811435 9.645376 4.409927 1.103252 9.352153 6.652071 8.018907 6.117735 6.989254 9.907798 9.887044 5.513890 9.609875 3.988954 11.709417 11.687773 12.151627 7.330260 10.420005 10.485975 4.085897 5.366293 4.760720 0.000000 9.292126 11.193077 3.786267 2.068355 8.406202 10.085276 9.892159 8.011667 7.601861 6.961622 6.146187 5.713004 10.680505 8.368460 10.366588 9.506471 5.400694 4.420799 12.191083 8.169923 4.016275 3.327315 10.276768 9.085042 10.094471 3.913788 1.098615 10.333952 7.820014 8.966094 6.886430 7.484434 10.508160 10.473576 6.066648 10.686513 4.439801 12.557633 12.523384 12.795759 7.496413 11.189769 10.874511 3.229064 4.898541 4.194769 1.805672 0.000000 8.014978 10.015628 2.205279 2.158136 7.465266 8.717625 8.892148 7.326781 6.512064 6.523373 5.133917 5.100652 9.711147 7.088254 9.169979 8.106264 4.119448 4.086166 11.198461 6.902001 2.778160 2.724319 8.772746 7.708403 8.600591 2.747787 1.099537 9.454278 7.079401 8.374064 6.684164 7.127721 9.441472 9.668981 4.582983 9.233747 4.531628 11.438838 11.623242 11.832340 6.385455 9.635337 9.339091 2.579681 3.793041 2.963242 1.808487 1.821459 0.000000 0.2280517 0.1308312 0.0944993 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= 310 310 310 310 310 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 18760 LenP2D= 57841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.75D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 310 310 310 310 310 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1606.39243859245 -1606.42724740277 -0.034808810319 -1606.25196470809 0.175282694679 -1606.18633847725 0.065626230837 -1606.83023102864 -0.643892551392 -1606.83208622253 -0.001855193883 -1606.84256307141 -0.010476848880 -1606.84357502562 -0.001011954215 -1606.84414217039 -0.000567144771 -1606.84420274697 -0.000060576576 -1606.84421361612 -0.000010869155 -1606.84439577353 -0.000182157413 -1606.84440826877 -0.000012495238 -1606.84439944563 0.000008823145 -1606.84440948650 -0.000010040873 -1606.84440989397 -0.000000407467 -1606.84440989972 -0.000000005751 -1606.84440990036 -0.000000000638 -1606.84440990037 -0.000000000016 -1606.84440990040 -0.000000000025 -1606.84440990 20 1.601679578721e+03 -9.084791366241e+03 3.203948292523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. -5.67709230e-01 -7.24594637e-01 7.68071216e-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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014405209 0.029426695 0.023607675 -0.016204788 -0.023320227 -0.023506129 0.008718743 -0.005301769 -0.034137488 0.011134738 0.016595515 0.025227104 -0.015939281 -0.041836054 0.005896725 0.010492812 0.012143160 0.003527425 0.015166662 -0.001414043 0.009136881 -0.002975534 0.005796538 0.001389914 0.034901710 0.042170620 -0.003659008 0.001068099 0.000033758 -0.001934162 -0.034978569 -0.001078543 0.002396012 0.013268195 -0.013321115 0.007557554 -0.005484880 0.008128592 0.010809107 0.014900826 -0.021828523 0.002436921 -0.001079863 0.002182319 0.006358760 -0.018242839 0.001467582 -0.009889858 -0.004386176 0.010736420 -0.001016246 -0.011664341 -0.009526560 0.004170432 -0.007057635 -0.002339792 -0.000266832 0.010412844 0.002016810 0.003963784 -0.016669179 0.013035191 -0.001678384 0.005577423 -0.014288487 0.004021655 -0.003996833 0.007807978 0.001081266 -0.002128903 -0.022004493 -0.006385249 -0.012452055 0.007102839 -0.012549579 0.008339030 0.017104866 0.011159092 0.013577920 -0.008976684 -0.017995576 0.000011975 -0.002236590 -0.002668173 0.003326805 -0.004767813 -0.005034909 -0.006369042 -0.001091966 -0.000795878 0.001364056 -0.003930083 0.001401660 -0.004587522 -0.001618429 0.006971279 0.004200052 0.006798983 -0.001125037 0.005439412 -0.003723421 0.003200708 -0.001207827 0.004500892 -0.002034909 -0.002582874 -0.001768516 -0.008216799 0.003965840 -0.002962631 0.001931828 -0.004440590 0.001377486 -0.005036555 -0.002795525 -0.006251322 -0.001137570 -0.003015866 0.001546382 0.003987781 0.003272788 -0.001469414 0.001216311 -0.003686605 -0.000338876 -0.003375565 -0.000568747 0.005222464 -0.000019991 0.004233503 -0.000843134 0.007144989 -0.006774765 0.005220716 0.004557725 0.001708654 0.000695053 -0.004621038 -0.002107895 -0.008791380 -0.001689227 0.003422207 0.001626854 0.003169010 -0.001511368 0.002292151 -0.007547433 0.042170620 0.011168053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1606.87502605079 -1606.87640022369 -0.001374172894 -1606.87609420251 0.000306021177 -1606.87642806281 -0.000333860295 -1606.87644530239 -0.000017239588 -1606.87664478741 -0.000199485015 -1606.87664967148 -0.000004884075 -1606.87664286087 0.000006810614 -1606.87665333433 -0.000010473464 -1606.87665366784 -0.000000333509 -1606.87665369354 -0.000000025698 -1606.87665369428 -0.000000000739 -1606.87665369431 -0.000000000027 -1606.87665369435 -0.000000000038 -1606.87665369 14 1.600039144772e+03 -9.021467346574e+03 3.173614691891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74385 1.22399 0.97502 1.00970 1.09553 0.92782 1.79975 1.79016 1.79718 0.22750 0.22802 0.22774 0.88572 0.76620 0.85255 0.89334 0.69674 0.84462 1.13256 0.85910 0.98065 0.85970 1.01750 1.16163 1.18554 0.31137 0.32368 0.34472 1.13234 0.85941 0.94034 0.92253 1.24588 1.06393 1.11578 0.38160 0.25364 0.38069 1.13231 0.85941 0.94412 0.89848 0.99219 1.30033 1.13908 0.17820 0.44394 0.36134 1.15930 0.83086 0.82774 0.76378 0.97208 0.98079 1.08648 0.09987 0.04322 0.38688 1.15914 0.83106 0.82400 0.75489 1.11093 0.98627 1.02572 0.38367 0.10093 0.24101 1.17439 0.81392 0.73703 0.63669 0.72730 0.97560 0.89123 -0.02876 0.19954 0.06279 1.17433 0.81416 0.73633 0.65304 0.89840 0.77788 0.95730 0.11464 0.08540 0.20841 1.17444 0.81367 0.76840 0.39928 0.93308 0.87622 0.73290 -0.06797 -0.06791 0.17870 1.17419 0.81416 0.71931 0.69459 0.87524 0.91642 0.91023 0.13994 0.19071 0.15824 1.17423 0.81379 0.73869 0.50942 0.87727 0.91251 0.85223 -0.07554 -0.04293 0.10232 1.17438 0.81377 0.75372 0.41324 0.92963 0.86755 0.78631 -0.15441 -0.12708 0.09474 1.17428 0.81421 0.72415 0.64018 0.87776 0.92440 0.85814 0.06378 0.16294 0.12323 1.17424 0.81380 0.74257 0.46044 0.87057 0.89245 0.87238 0.02100 -0.08756 0.01936 1.17455 0.81400 0.79177 0.26511 0.77962 0.82439 0.87552 0.14231 0.11168 0.14091 1.17435 0.81387 0.75757 0.37803 0.85522 0.88278 0.83922 0.00013 -0.07241 0.04828 1.17437 0.81381 0.75262 0.60209 0.92127 0.90086 0.79405 0.11025 0.19510 0.19075 1.17433 0.81394 0.74735 0.61214 0.92285 0.89796 0.81501 0.14541 0.23217 0.22472 1.17422 0.81436 0.72286 0.70437 0.84379 0.93234 0.93859 0.10558 0.21006 0.21421 1.17436 0.81388 0.75129 0.56489 0.87546 0.89449 0.84883 0.22969 -0.04529 0.20695 1.17438 0.81391 0.76036 0.35894 0.90611 0.81787 0.82527 -0.02109 0.01832 0.16617 1.17447 0.81384 0.77606 0.34810 0.78393 0.91138 0.82492 -0.02803 0.02863 0.14234 1.17434 0.81403 0.74969 0.58002 0.87390 0.89964 0.85251 0.19268 0.04726 0.21192 1.17445 0.81398 0.74344 0.68778 0.87091 0.84459 0.83501 0.10237 -0.01388 0.11675 1.17441 0.81403 0.75864 0.55878 0.83451 0.95980 0.80922 0.07304 0.13193 0.07409 1.17439 0.81428 0.74834 0.70283 0.92253 0.84488 0.85382 0.17923 0.13380 0.15042 1.17437 0.81427 0.75092 0.71546 0.85029 0.97920 0.79728 0.13835 0.18611 0.12079 0.51031 0.23727 0.50696 0.21089 0.51333 0.23197 0.50758 0.22236 0.50649 0.23886 0.51454 0.24628 0.51056 0.26233 0.50828 0.19484 0.48306 0.16263 0.50764 0.20764 0.50944 0.25722 0.50846 0.26545 0.50763 0.25094 0.50947 0.18374 0.50961 0.22489 0.50695 0.20896 0.51192 0.24531 0.51178 0.25466 0.51108 0.22864 0.51015 0.23893 0.51078 0.23315 0.50735 0.21382 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 Cl O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.014567 -0.176440 -0.296137 -0.249397 -0.150990 -0.417636 -0.189733 -0.419891 0.259173 -0.593036 0.138015 0.448169 -0.363072 0.220755 0.080142 0.322958 -0.455167 -0.585872 -0.660357 -0.314550 0.179753 0.224352 -0.395998 -0.175398 -0.188454 -0.524527 -0.527054 0.252417 0.282147 0.254698 0.270061 0.254654 0.239178 0.227105 0.296889 0.354314 0.284716 0.233335 0.226088 0.241427 0.306787 0.265494 0.284088 0.242766 0.233561 0.260286 0.250917 0.256067 0.278830 1.00000 4.79534078e-01 -4.04944421e-01 5.06599057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2189 -1.0293 1.2876 2.0501 -101.0877 -132.8437 -157.3924 -7.3359 -5.8936 -14.0156 29.3536 -2.4024 -26.9511 -7.3359 -5.8936 -14.0156 225.1826 -70.7666 -26.4195 21.6738 53.3866 -29.4727 -6.6768 -16.3967 12.4371 59.8023 -7149.3555 -4285.7108 -1050.3950 -136.6350 -329.2766 -152.0848 -175.3253 81.0807 -67.3369 -2086.5659 -1605.3963 -962.8872 -150.0291 7.2703 -101.8395 0 -1606.8766537 8.958E-9 1.153E-5 21.8236467,-1.7861423,-20.0375044,-5.4540884,-4.3817189,-10.4202468 C01 [X(C21H22Cl1N2O3)] 0.504969 -0.6319726 0.4140748 @ 0.000001734 0.000003487 0.000008341 0.000010636 0.000015690 0.000007982 0.000042818 -0.000068303 -0.000006311 -0.000020645 0.000020878 -0.000018788 -0.000011994 0.000008868 -0.000009432 -0.000010131 0.000000196 -0.000007976 0.000013499 0.000001973 -0.000009341 0.000007172 -0.000002139 -0.000000360 -0.000005281 -0.000006707 0.000006325 -0.000003156 -0.000006902 0.000002771 0.000021099 -0.000000122 -0.000001169 -0.000021520 0.000005553 -0.000010071 -0.000004529 -0.000003064 -0.000002172 -0.000013808 0.000006896 -0.000004079 -0.000011175 -0.000024332 -0.000010553 0.000023757 -0.000003460 0.000016611 -0.000016749 -0.000002383 0.000003489 -0.000002907 0.000001251 -0.000014288 0.000010248 -0.000002134 -0.000004258 0.000007546 0.000005415 0.000008942 -0.000000176 0.000003534 0.000013662 0.000034878 0.000005942 0.000005464 -0.000006534 0.000006163 -0.000001337 -0.000004524 -0.000017021 -0.000004312 0.000000900 0.000005565 0.000007828 -0.000025142 0.000040627 0.000013319 -0.000014002 -0.000010184 0.000016371 -0.000003811 0.000001477 0.000001983 0.000001988 0.000001638 -0.000002803 0.000002872 -0.000002567 -0.000004585 -0.000000417 -0.000002006 -0.000008367 0.000002149 -0.000004152 -0.000004071 -0.000000498 0.000000495 0.000002187 0.000001515 -0.000003201 -0.000001628 -0.000006573 -0.000000836 -0.000000198 0.000003029 0.000005920 0.000003579 -0.000002835 -0.000000602 -0.000001033 -0.000000905 -0.000001267 -0.000000169 -0.000001487 -0.000002414 -0.000001570 -0.000001349 -0.000003805 -0.000000747 -0.000002703 -0.000002006 0.000003054 -0.000000333 0.000000790 0.000003837 -0.000001690 -0.000001094 0.000006410 0.000002695 0.000023476 0.000009420 0.000006895 -0.000003743 0.000004646 -0.000006265 0.000003929 0.000003793 0.000007622 0.000001035 -0.000010975 -0.000000794 0.000000075 -0.000003382 -0.000001120 0.000003572 -0.000006037 363.6892999999997 AuxInfo=1/0/N:19,27,26,13,25,23,10,8,18,20,17,12,24,11,14,16,7,22,21,9,15,1,6,5,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1/rA:49ClO1OONNCCC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s8;s9;s10s11;s7;s9;s2s6s7;s6s14;s11;s12;s13;s14;s3s17;s4s18s21;s16;s1s20;s23s24;s3;s4;s7;s8;s8;s10;s10;s13;s13;s17;s6;s18;s19;s19;s19;s20;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000052927 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H22ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.6892999999997 1 1 AuxInfo=1/0/N:19,27,26,13,25,23,10,8,18,20,17,12,24,11,14,16,7,22,21,9,15,1,6,5,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1/rA:49ClO1OONNCCC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s8;s9;s10s11;s7;s9;s2s6s7;s6s14;s11;s12;s13;s14;s3s17;s4s18s21;s16;s1s20;s23s24;s3;s4;s7;s8;s8;s10;s10;s13;s13;s17;s6;s18;s19;s19;s19;s20;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11100.inp" -scrdir="/scratch/" chk=000052927-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052927 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000150 0.000034 0.105642 0.024597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.367653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2640.9368407715 322 748 322 101 101 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 49 49 49 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 0 363.6892999999997 AuxInfo=1/0/N:19,27,26,13,25,23,10,8,18,20,17,12,24,11,14,16,7,22,21,9,15,1,6,5,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1/rA:49ClO1OONNCCC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s8;s9;s10s11;s7;s9;s2s6s7;s6s14;s11;s12;s13;s14;s3s17;s4s18s21;s16;s1s20;s23s24;s3;s4;s7;s8;s8;s10;s10;s13;s13;s17;s6;s18;s19;s19;s19;s20;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.213436 0.000000 5.865779 8.623530 0.000000 8.010405 9.384306 2.996597 0.000000 6.381967 3.467606 6.108435 6.427678 0.000000 6.045749 2.316403 7.006647 8.357671 3.022039 0.000000 6.791338 2.449029 7.427354 7.923905 1.499310 2.516488 0.000000 7.621075 4.169991 6.380973 6.016662 1.503468 4.304127 2.548251 0.000000 5.253036 4.260216 4.935476 5.694488 1.355883 3.027469 2.524019 2.471576 0.000000 7.512143 5.654490 5.772186 4.917917 2.495903 5.445849 3.778212 1.534265 2.870101 0.000000 5.508204 5.484457 3.738679 4.231138 2.431244 4.303614 3.849028 2.808870 1.464416 2.524582 0.000000 6.681653 6.109766 4.259082 3.668003 2.871252 5.382373 4.360123 2.478445 2.512820 1.514823 1.437491 0.000000 6.319438 3.506162 8.079861 8.683918 2.571777 3.234102 1.556838 3.674098 3.235942 4.554489 4.589279 5.144688 0.000000 4.115731 4.391167 5.192571 6.597960 2.469814 2.500384 2.960919 3.849745 1.481515 4.308452 2.551207 3.840344 3.230222 0.000000 7.010063 1.256378 7.645564 8.523436 2.497895 1.398955 1.547364 3.546484 3.127685 4.901079 4.453079 5.216783 2.617980 3.158767 0.000000 4.631719 3.651136 6.197544 7.808251 3.110552 1.416052 2.993794 4.556731 2.572150 5.363582 3.774925 5.044969 3.286735 1.432563 2.530596 0.000000 5.035510 6.395399 2.412608 3.749579 3.718410 4.868727 5.023204 4.184704 2.523856 3.833183 1.427671 2.462172 5.697149 2.985859 5.355959 4.126378 0.000000 7.296570 7.396741 3.771373 2.365947 4.258152 6.624767 5.750588 3.721642 3.789113 2.554598 2.453210 1.396890 6.524710 4.985436 6.542096 6.222808 2.814646 0.000000 7.380892 3.543699 9.553092 10.193814 3.914587 3.858608 2.559147 4.862037 4.691061 5.894795 6.082485 6.614582 1.544729 4.545376 3.103204 4.213928 7.170907 8.003490 0.000000 2.775943 5.773795 4.841262 6.510650 3.632928 3.776412 4.202767 4.892164 2.488117 4.977375 3.013950 4.284703 4.099110 1.427020 4.532053 2.456506 3.017712 5.206315 5.412006 0.000000 5.835699 7.645735 1.408856 2.505951 4.884223 6.227065 6.280702 5.035853 3.813464 4.364667 2.471013 2.850804 6.979881 4.376317 6.665775 5.517300 1.401591 2.464000 8.479278 4.239393 0.000000 6.968650 8.092843 2.492415 1.376194 5.111805 7.007476 6.599768 4.850710 4.323758 3.866869 2.859482 2.462801 7.355564 5.234245 7.188327 6.449598 2.452189 1.424716 8.865667 5.227711 1.437663 0.000000 4.092592 4.656523 6.720490 8.710689 4.500684 2.427560 4.273369 5.962952 3.848325 6.689677 4.903556 6.255576 4.244554 2.464477 3.686047 1.420228 4.961898 7.343366 4.925646 2.812989 6.289217 7.390634 0.000000 1.807420 6.426094 5.535503 7.592676 4.855734 4.239230 5.161351 6.203891 3.784591 6.372355 4.350594 5.661015 4.864058 2.457225 5.236430 2.824772 4.110714 6.513110 5.941189 1.400475 5.233535 6.372962 2.425356 0.000000 2.790933 5.974412 6.435612 8.626554 5.227978 3.729978 5.215764 6.675569 4.334283 7.131419 5.150362 6.527204 4.956886 2.858025 4.914120 2.463116 4.968552 7.481105 5.756764 2.449494 6.178865 7.369587 1.404709 1.413049 0.000000 5.598696 9.717775 1.489310 3.438747 7.000938 7.976025 8.298894 7.333406 5.776095 6.546367 4.617459 5.067328 8.726849 5.889236 8.650944 6.986110 3.371625 4.491521 10.222838 5.198354 2.435670 3.230911 7.354742 5.731191 6.803001 0.000000 8.650142 10.153701 2.990036 1.493912 7.473511 9.052948 8.945190 7.123745 6.664045 6.191523 5.226511 4.886192 9.797663 7.437153 9.346779 8.523877 4.463910 3.683036 11.290659 7.340252 3.112086 2.506519 9.322581 8.283275 9.223140 3.485714 0.000000 7.861348 2.458458 8.169950 8.345864 2.089878 3.362596 1.102289 2.480019 3.364780 3.839645 4.512490 4.729590 2.152521 4.023914 2.095847 4.050211 5.787668 6.082895 2.714721 5.258054 6.949309 7.083696 5.320734 6.255739 6.307467 9.089088 9.400813 0.000000 8.148519 4.059235 6.299752 5.937296 2.129340 4.353415 3.078382 1.107907 2.905574 2.189268 3.064930 2.773147 4.446479 4.249262 3.639200 4.794251 4.257066 3.821902 5.527773 5.391306 5.017994 4.831256 6.205110 6.661070 7.022478 7.420226 6.876841 2.951598 0.000000 8.337635 4.115838 7.466213 6.962771 2.116239 4.722622 2.556456 1.100479 3.336503 2.185267 3.854822 3.447352 3.547241 4.576590 3.695750 5.135054 5.254332 4.631719 4.490906 5.642832 6.109497 5.852517 6.526018 6.907033 7.308200 8.377289 8.114428 2.050496 1.790435 0.000000 8.557070 6.300178 6.286544 4.925901 3.444531 6.350461 4.625368 2.162789 3.912612 1.102946 3.425593 2.173105 5.472666 5.374581 5.702422 6.383402 4.606285 2.706826 6.711023 6.053293 4.893596 4.110389 7.733093 7.451117 8.208853 7.082105 6.186058 4.480506 2.494898 2.535556 0.000000 7.298305 6.052131 6.257345 5.425791 2.797084 5.782954 3.883213 2.178956 3.170012 1.108441 3.010980 2.170190 4.280393 4.440873 5.221459 5.565486 4.307837 3.127595 5.617262 4.925510 4.873916 4.407917 6.818745 6.292651 7.142720 6.823281 6.802383 3.966216 3.103384 2.489662 1.777659 0.000000 5.286587 4.001270 7.646448 8.571434 2.902257 3.049607 2.215132 4.233181 3.088335 4.944119 4.445704 5.238363 1.102214 2.625151 2.935567 2.675368 5.347566 6.572105 2.181826 3.265531 6.670771 7.224345 3.415144 3.860310 3.956952 8.193486 9.634093 3.088119 4.978507 4.342614 5.962861 4.654531 0.000000 6.546370 4.384692 8.142201 8.435917 2.736536 4.203778 2.160779 3.535146 3.444036 4.131867 4.588045 4.889542 1.107024 3.709662 3.534533 4.114905 5.793907 6.219151 2.183410 4.380229 6.963641 7.167031 5.097792 5.279264 5.623041 8.688541 9.660432 2.479135 4.490638 3.295552 5.000533 3.626587 1.775433 0.000000 4.366520 6.333947 2.576879 4.628564 4.085107 4.515411 5.179341 4.840223 2.781712 4.725518 2.204771 3.467334 5.769999 2.688490 5.271001 3.622646 1.093229 3.907101 7.168406 2.574099 2.131674 3.424758 4.216475 3.393467 4.132843 3.471598 5.131859 6.066170 4.888317 5.879830 5.571747 5.149838 5.260679 6.031616 0.000000 6.559804 2.467855 7.536550 9.054992 3.986041 1.027062 3.418791 5.173088 3.970729 6.366790 5.149186 6.255018 4.115379 3.363843 2.038908 2.097283 5.562546 7.440992 4.484607 4.532481 6.880725 7.732719 2.617936 4.777246 4.008543 8.555519 9.630734 4.131173 5.077907 5.567445 7.224669 6.767020 3.923422 5.138551 5.094163 0.000000 8.277949 8.046079 4.644176 2.528419 4.935837 7.503092 6.385864 4.118438 4.684126 2.799028 3.455615 2.174568 7.159620 5.962112 7.274183 7.189528 3.908450 1.094427 8.592857 6.210759 3.441428 2.157878 8.357636 7.537808 8.522445 5.259450 3.879763 6.562640 4.208723 4.865922 2.527885 3.304473 7.320544 6.740765 5.000379 8.331513 0.000000 7.447470 3.082101 9.730594 10.614376 4.292614 3.405158 2.856426 5.356040 4.964649 6.520732 6.415732 7.106585 2.210089 4.615482 2.806108 3.943145 7.385725 8.500404 1.104386 5.555978 8.745291 9.259119 4.490842 5.916191 5.474182 10.468706 11.609730 3.114329 5.855728 5.085599 7.357815 6.382767 2.559310 3.115808 7.246769 3.816960 9.164990 0.000000 8.385317 3.572186 10.121110 10.499473 4.178172 4.471850 2.812090 4.818212 5.189547 5.921415 6.510518 6.847423 2.206401 5.305468 3.431176 5.033117 7.711244 8.224284 1.104697 6.272682 8.966318 9.209004 5.874870 6.923747 6.777169 10.855833 11.626859 2.509079 5.443994 4.220909 6.594899 5.667928 3.110466 2.550094 7.821788 5.063244 8.701948 1.782752 0.000000 7.369953 4.614533 10.118314 10.794414 4.734797 4.704045 3.514994 5.699291 5.379757 6.564003 6.735057 7.268822 2.181927 5.098493 4.125859 4.832087 7.779796 8.631387 1.103247 5.728476 9.075460 9.477967 5.337654 6.118427 5.971503 10.656827 11.937481 3.719203 6.462337 5.320355 7.400573 6.129206 2.507242 2.511982 7.749737 5.314511 9.212461 1.782306 1.784242 0.000000 2.896847 6.496851 4.409629 5.819246 3.845574 4.672908 4.661265 4.877329 2.679007 4.624160 2.764858 3.831340 4.533923 2.183424 5.250198 3.448450 2.733649 4.594970 5.952726 1.092871 3.744020 4.601584 3.905684 2.162505 3.435537 4.573746 6.751687 5.629978 5.460621 5.658445 5.660888 4.466000 3.806024 4.555904 2.583673 5.495437 5.555597 6.263324 6.740052 6.215870 0.000000 4.952970 4.629208 7.618200 9.660647 5.223876 2.632256 4.769728 6.661910 4.739847 7.538688 5.848067 7.179942 4.764443 3.454653 3.893434 2.177250 5.917663 8.290122 5.146420 3.908242 7.234848 8.344778 1.095336 3.417843 2.163054 8.308460 10.209291 5.728776 6.819635 7.144842 8.551673 7.708584 4.033072 5.730062 5.145880 2.414435 9.294529 4.493765 6.067133 5.563833 5.000847 0.000000 2.932345 6.806788 7.152210 9.510349 6.308252 4.601951 6.214943 7.763801 5.426880 8.218026 6.202819 7.586454 5.862982 3.951498 5.824419 3.454067 5.914506 8.493329 6.506972 3.439817 7.049293 8.297268 2.175135 2.183275 1.093524 7.411062 10.031307 7.293099 8.098737 8.377841 9.296941 8.205864 4.837088 6.546269 5.010740 4.713271 9.544003 6.140077 7.561044 6.618296 4.336674 2.496840 0.000000 6.329540 10.258556 2.151051 2.873651 7.325962 8.656092 8.696222 7.474946 6.198176 6.493290 4.920758 5.066173 9.115716 6.504189 9.198194 7.706708 3.869307 4.254845 10.643869 5.842154 2.733510 3.016354 8.187496 6.504824 7.661257 1.105996 3.035062 9.407176 7.600464 8.481276 6.903046 6.719034 8.660047 8.952004 4.225548 9.305214 4.834847 10.986318 11.212247 11.062118 5.075947 9.178459 8.316911 0.000000 4.573589 9.430275 2.137565 4.139853 6.690032 7.574345 7.895993 7.196811 5.415140 6.453405 4.433401 5.046514 8.148202 5.339889 8.294733 6.457793 3.263253 4.714477 9.623414 4.446737 2.735089 3.670448 6.723327 4.875146 6.033920 1.105264 4.455892 8.753316 7.420193 8.201850 7.120358 6.587966 7.524821 8.105187 3.217301 8.189364 5.555876 9.880558 10.324427 9.970462 3.775895 7.711781 6.607262 1.810732 0.000000 6.014265 10.446743 2.070879 4.197042 7.918278 8.626448 9.176251 8.295912 6.662375 7.577653 5.560121 6.081225 9.621772 6.652148 9.404631 7.628450 4.227538 5.487154 11.089044 5.931794 3.325812 4.157173 7.858233 6.276191 7.245939 1.099109 3.877401 9.995886 8.312307 9.358451 8.101372 7.895580 9.039037 9.650418 4.140604 9.113717 6.233108 11.265117 11.757263 11.525998 5.412778 8.747455 7.735869 1.809751 1.806405 0.000000 9.355044 9.996156 3.634962 2.108559 7.535855 9.085060 8.984562 7.054912 6.854576 6.243512 5.464807 5.048268 9.980614 7.726646 9.303382 8.719249 4.830433 3.892400 11.426578 7.820544 3.615652 2.944964 9.595097 8.811434 9.645376 4.409927 1.103251 9.352153 6.652071 8.018907 6.117735 6.989253 9.907798 9.887044 5.513891 9.609875 3.988954 11.709417 11.687773 12.151627 7.330259 10.420005 10.485975 4.085896 5.366293 4.760720 0.000000 9.292127 11.193077 3.786267 2.068355 8.406203 10.085276 9.892159 8.011667 7.601861 6.961622 6.146187 5.713004 10.680506 8.368460 10.366588 9.506471 5.400695 4.420799 12.191083 8.169924 4.016275 3.327315 10.276768 9.085042 10.094472 3.913788 1.098615 10.333952 7.820015 8.966094 6.886430 7.484434 10.508159 10.473576 6.066648 10.686513 4.439801 12.557633 12.523384 12.795760 7.496413 11.189770 10.874512 3.229064 4.898541 4.194769 1.805672 0.000000 8.014978 10.015628 2.205280 2.158136 7.465266 8.717625 8.892148 7.326781 6.512063 6.523373 5.133917 5.100652 9.711147 7.088254 9.169979 8.106265 4.119448 4.086167 11.198461 6.902001 2.778160 2.724319 8.772746 7.708402 8.600592 2.747787 1.099538 9.454278 7.079401 8.374064 6.684164 7.127720 9.441472 9.668981 4.582983 9.233747 4.531628 11.438838 11.623241 11.832340 6.385455 9.635338 9.339091 2.579681 3.793041 2.963242 1.808487 1.821459 0.000000 C21H22ClN2O3(1+) 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 0 363.6892999999997 AuxInfo=1/0/N:19,27,26,13,25,23,10,8,18,20,17,12,24,11,14,16,7,22,21,9,15,1,6,5,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1/rA:49ClO1OONNCCC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s8;s9;s10s11;s7;s9;s2s6s7;s6s14;s11;s12;s13;s14;s3s17;s4s18s21;s16;s1s20;s23s24;s3;s4;s7;s8;s8;s10;s10;s13;s13;s17;s6;s18;s19;s19;s19;s20;s23;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2280517 0.1308312 0.0944993 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= 22155 NPrTT= 112260 LenC2= 18760 LenP2D= 57841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.75D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 310 310 310 310 310 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1606.45950603055 -1606.48214529993 -0.022639269385 -1606.32800237760 0.154142922333 -1606.13920686021 0.188795517390 -1606.86860328252 -0.729396422308 -1606.86449586217 0.004107420349 -1606.87542388758 -0.010928025411 -1606.87609554824 -0.000671660659 -1606.87645255058 -0.000357002339 -1606.87653260698 -0.000080056403 -1606.87655716501 -0.000024558023 -1606.87662202424 -0.000064859232 -1606.87662995127 -0.000007927028 -1606.87662083080 0.000009120469 -1606.87663480183 -0.000013971030 -1606.87663536683 -0.000000565007 -1606.87663537876 -0.000000011922 -1606.87663537974 -0.000000000987 -1606.87663537983 -0.000000000086 -1606.87663537975 0.000000000075 -1606.87663537984 -0.000000000085 -1606.87663538 21 1.600039274933e+03 -9.021467579826e+03 3.173614828742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523280 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= 740000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 1.67D+03 3.46D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 5.27D+02 2.47D+00. 147 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.44D+00 1.22D-01. 147 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 9.55D-04 1.76D-03. 104 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 1.12D-07 1.72D-05. 11 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 9.76D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 4.25D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 706 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.775 -10.042 305.932 21.002 5.515 175.821 830.508 -53.630 608.370 92.618 10.345 338.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10707.800S 2017-05-18T06:00:44.000+02:00 -100.81610 -18.91510 -18.89493 -18.87375 -14.21563 -14.17572 -10.14069 -10.13010 -10.10472 -10.10371 -10.09280 -10.09145 -10.08877 -10.08266 -10.07544 -10.06096 -10.05903 -10.05562 -10.05241 -10.05061 -10.04761 -10.04644 -10.04526 -10.04258 -10.03553 -10.02921 -9.99302 -9.29495 -7.12110 -7.10685 -7.10631 -1.09424 -1.09272 -1.06685 -1.05276 -1.00214 -0.93838 -0.92318 -0.89306 -0.87087 -0.86602 -0.83630 -0.82029 -0.81264 -0.80073 -0.77729 -0.75727 -0.75215 -0.72819 -0.71377 -0.69886 -0.69497 -0.68823 -0.66915 -0.66390 -0.63279 -0.62089 -0.61094 -0.59665 -0.58587 -0.57677 -0.56776 -0.56171 -0.55785 -0.54615 -0.54112 -0.53414 -0.52857 -0.52576 -0.52131 -0.51752 -0.51290 -0.50700 -0.49622 -0.49519 -0.48838 -0.48601 -0.48368 -0.47660 -0.47510 -0.47061 -0.46407 -0.46052 -0.45138 -0.44972 -0.44191 -0.43371 -0.42957 -0.42239 -0.41518 -0.40995 -0.40068 -0.38748 -0.37941 -0.37682 -0.37204 -0.35277 -0.34012 -0.33344 -0.33056 -0.32254 -0.24639 -0.18927 -0.18745 -0.16614 -0.15539 -0.13550 -0.12366 -0.08288 -0.06691 -0.05983 -0.05501 -0.04744 -0.04192 -0.03665 -0.02582 -0.02143 -0.01857 -0.00931 -0.00885 -0.00021 0.00104 0.00657 0.01343 0.01714 0.02563 0.02860 0.02936 0.03171 0.03826 0.04181 0.04396 0.04679 0.05416 0.05718 0.05837 0.06514 0.06768 0.07029 0.07452 0.07602 0.08665 0.08961 0.09136 0.09370 0.09523 0.10238 0.10434 0.10859 0.11496 0.12391 0.12733 0.13259 0.13963 0.14077 0.14775 0.15370 0.15575 0.16074 0.16565 0.16641 0.17496 0.17981 0.18424 0.18862 0.19403 0.19759 0.19933 0.21012 0.21259 0.21917 0.22095 0.22413 0.23179 0.23383 0.23834 0.24694 0.25182 0.25434 0.26338 0.26377 0.27042 0.27254 0.27683 0.28215 0.28639 0.29049 0.29420 0.29974 0.30752 0.31553 0.32458 0.33217 0.33305 0.34110 0.34918 0.35222 0.35778 0.36049 0.37247 0.37586 0.39208 0.39272 0.39899 0.40802 0.41872 0.42580 0.43731 0.44608 0.45239 0.46107 0.46530 0.47532 0.48709 0.49854 0.50303 0.51696 0.53038 0.53333 0.54140 0.55715 0.56328 0.57735 0.58650 0.59977 0.60745 0.63026 0.63989 0.66259 0.66906 0.67770 0.68462 0.69954 0.71240 0.71997 0.73807 0.74179 0.75474 0.76597 0.78236 0.78433 0.79248 0.79592 0.79986 0.81398 0.82661 0.83331 0.84245 0.84505 0.85127 0.86566 0.86789 0.88265 0.90624 0.90941 0.92435 0.93897 0.94571 0.95921 0.97066 0.97861 0.98734 0.99303 1.00960 1.01909 1.02395 1.02677 1.03378 1.04088 1.05326 1.05731 1.06584 1.06704 1.07448 1.10253 1.10732 1.12056 1.15175 1.16595 1.17677 1.21409 1.23681 1.23924 1.29151 1.31790 1.32999 1.36402 1.46251 1.59254 1.61406 1.64843 5.76616 5.79769 5.80065 8.71932 22.13618 22.28596 22.31305 22.37222 22.40520 22.40978 22.42931 22.43131 22.45051 22.46098 22.47348 22.49416 22.52535 22.52793 22.54712 22.55271 22.56931 22.58974 22.60272 22.64367 22.66911 31.36632 31.40099 41.42741 41.43343 41.44760 217.62483 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 Cl O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.014549 -0.176464 -0.296119 -0.249404 -0.150982 -0.417683 -0.189620 -0.419917 0.259115 -0.592991 0.138000 0.448235 -0.363081 0.220825 0.080149 0.322925 -0.455149 -0.585857 -0.660365 -0.314522 0.179737 0.224337 -0.395984 -0.175354 -0.188481 -0.524562 -0.527017 0.252387 0.282148 0.254697 0.270035 0.254621 0.239156 0.227099 0.296906 0.354304 0.284722 0.233333 0.226094 0.241430 0.306762 0.265471 0.284086 0.242779 0.233566 0.260299 0.250905 0.256061 0.278819 1.00000 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 O N N C C C C C C C C C C C C C C C C C C C C C 0.014549 -0.176464 -0.296119 -0.249404 -0.150982 -0.063379 0.062767 0.116928 0.259115 -0.068335 0.138000 0.448235 0.103175 0.220825 0.080149 0.322925 -0.158243 -0.301135 0.040492 -0.007760 0.179737 0.224337 -0.130512 -0.175354 0.095605 0.212082 0.258768 1.00000 -4.69168937e-01 -6.41933612e-01 -4.39958818e-01 4.06774818e+02 -1.00422770e+01 3.05931877e+02 2.10022973e+01 5.51493832e+00 1.75820856e+02 -7.8657 -2.6885 -0.0007 0.0008 0.0017 5.3878 12.7697 29.8085 39.0710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5924 29.7869 39.0357 49.4641 59.5335 70.7836 74.8119 92.0379 92.7528 111.5026 128.8015 137.8013 148.3202 158.4263 168.9070 186.7780 199.1132 228.7329 243.5685 243.7829 257.2201 262.4549 294.2061 307.5013 321.1373 342.9876 349.5410 378.7633 387.8462 412.3718 419.3112 438.7081 446.4850 475.7600 492.2008 499.0535 520.5492 561.4396 565.1675 577.0226 622.3774 637.1210 662.4890 667.3559 699.1319 701.4025 724.4888 731.6513 740.9790 751.7827 755.4178 768.5634 824.6476 841.7742 853.0664 869.7896 891.8296 898.3648 903.6856 919.0628 927.1654 932.3428 957.5880 967.3080 969.4215 1006.6382 1039.8487 1060.2441 1080.8289 1085.2751 1095.4847 1103.0548 1110.3084 1113.0973 1125.8692 1132.1858 1146.6915 1157.6789 1170.5642 1186.0289 1199.0268 1221.3072 1243.1269 1248.2719 1258.7138 1267.2652 1282.5428 1298.8036 1309.2954 1318.5550 1326.1456 1334.9766 1339.7176 1360.9476 1367.3347 1386.5861 1392.9460 1407.4420 1409.6938 1434.2746 1448.3058 1450.4527 1455.6847 1457.9070 1459.2405 1463.3172 1468.2511 1473.2585 1477.6384 1480.4660 1482.1124 1483.7411 1497.1043 1519.5770 1542.7963 1568.7075 1601.0129 1617.5010 1643.8228 2977.6476 2986.2171 2994.9418 2999.6932 3007.6956 3011.5361 3064.2927 3074.7387 3076.4796 3077.6340 3096.8780 3100.7364 3103.1388 3121.8741 3140.3361 3149.0088 3159.3962 3161.8693 3171.0158 3175.3272 3181.0430 3487.0337 3.0704 4.9394 4.5765 6.4677 2.9630 1.6432 3.5576 3.5772 3.4677 2.5651 2.9988 3.6231 4.3839 1.1215 2.6445 4.1997 2.2082 4.8596 3.2006 2.2660 3.6367 3.3822 5.0083 9.9972 5.0756 4.1046 4.7326 4.3354 4.7735 5.8269 4.6143 5.0627 4.0777 4.7872 3.5762 4.7363 4.2371 3.6118 4.7562 5.6991 4.4058 3.4345 5.5756 3.1327 5.1213 5.4026 2.9086 2.8947 4.1636 3.0448 4.4797 2.3375 1.9182 1.7820 2.2502 3.8727 2.7589 1.9137 1.4425 2.3730 1.4975 3.8492 4.6827 1.4768 2.4338 2.4485 2.6828 2.4130 3.0704 2.1188 2.1143 2.4960 1.2383 1.3502 2.4598 1.9703 1.3367 1.7201 2.3389 1.5132 1.3894 2.0415 1.4239 1.4900 1.3322 1.5869 3.7135 1.5346 1.3581 2.3434 2.1223 1.7195 1.5426 1.9565 3.8674 2.2922 4.7279 1.4335 1.7328 1.2238 1.5580 1.2112 1.3308 1.2613 1.3356 1.0662 1.0702 1.0817 2.1496 1.0944 1.0536 1.1225 3.7505 4.2630 5.1282 6.9125 6.6902 7.0386 5.2985 1.0312 1.0686 1.0367 1.0649 1.0646 1.0301 1.0908 1.1056 1.0956 1.0942 1.1007 1.0994 1.0976 1.1032 1.1022 1.0908 1.1067 1.0928 1.0920 1.0923 1.0968 1.0760 0.0002 0.0026 0.0041 0.0093 0.0062 0.0049 0.0117 0.0179 0.0176 0.0188 0.0293 0.0405 0.0568 0.0166 0.0445 0.0863 0.0516 0.1498 0.1119 0.0793 0.1418 0.1373 0.2554 0.5570 0.3084 0.2845 0.3407 0.3664 0.4231 0.5838 0.4780 0.5741 0.4789 0.6384 0.5105 0.6950 0.6765 0.6708 0.8951 1.1180 1.0055 0.8214 1.4418 0.8220 1.4748 1.5660 0.8995 0.9130 1.3469 1.0139 1.5062 0.8135 0.7686 0.7440 0.9648 1.7262 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