Gaussian 09 GINC-KIMIK2027 CBGUSER 000060854 EM64L-G09RevD.01 4-Jun-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 391.7688999999997 0 1 AuxInfo=1/0/N:27,28,25,26,13,12,8,9,10,11,18,21,23,15,17,16,20,19,22,24,14,1,7,6,4,5,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,27.1/rA:49ClSO1NNN2NCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s4;s4;s5s8;s5s9;s4;s12;s5s6;s13;s14;;s15s17;s7s17;s1s15;s17;s2s16;s19s20;s3s7s21;s16;s22;s25;s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s21;s21;s23;s7;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25361.inp" -scrdir="/scratch/" chk=000060854.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 000060854 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 32 16 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 19 20 21 21 21 22 23 25 25 26 26 27 27 28 20 6 22 24 8 9 12 10 11 14 14 19 24 45 10 29 30 11 31 32 33 34 35 36 13 37 38 15 39 40 16 18 20 22 25 18 19 21 41 23 23 24 42 43 26 44 27 46 28 47 28 48 49 1.7279 1.6559 1.7206 1.2213 1.4679 1.4682 1.4625 1.4661 1.4683 1.3994 1.3343 1.3903 1.3993 1.0131 1.5307 1.0929 1.0982 1.5305 1.0984 1.0969 1.0926 1.0987 1.0977 1.0972 1.5291 1.0987 1.0975 1.5081 1.0956 1.0962 1.4372 1.3932 1.4017 1.3967 1.4123 1.3812 1.3925 1.4956 1.0847 1.38 1.3962 1.533 1.0929 1.0929 1.4035 1.0849 1.3986 1.0862 1.3969 1.0855 1.3907 1.0866 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 9 10 10 11 2 19 19 24 4 4 4 10 10 29 4 4 4 11 11 31 5 5 5 8 8 33 5 5 5 9 9 35 4 4 4 13 13 37 12 12 12 15 15 39 5 5 6 13 13 18 14 14 22 18 18 19 15 15 17 7 7 17 1 1 15 17 17 17 24 24 42 2 2 16 19 19 20 3 3 7 16 16 27 22 22 28 25 25 28 26 26 27 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 9 12 12 11 14 14 14 24 45 45 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 13 37 38 37 38 38 15 39 40 39 40 40 6 16 16 18 20 20 22 25 25 19 21 21 17 41 41 17 23 23 15 23 23 24 42 43 42 43 43 16 26 26 20 44 44 7 21 21 27 46 46 28 47 47 28 48 48 27 49 49 96.457 109.8856 110.5408 110.5241 115.6363 119.7294 118.029 108.5679 111.1124 123.7489 125.1387 111.0698 112.2165 110.9814 104.9711 109.6581 107.719 111.0152 110.6729 110.0903 109.5 108.1372 107.3195 110.5475 113.5214 108.3405 109.1336 109.2783 105.8501 110.5306 109.5203 110.641 110.0231 108.3758 107.6992 110.9875 110.9749 109.1706 110.1902 108.8507 106.5383 111.5301 111.8562 111.2073 105.9083 111.4523 104.5673 123.1773 119.7564 117.0663 117.5052 120.7715 121.7233 109.7105 131.8757 118.4138 120.6272 129.8448 109.528 117.5238 121.9293 120.5466 109.6351 127.7595 122.6055 121.3285 118.3155 120.356 102.5119 111.4862 111.4951 109.5546 109.5501 111.8294 108.1983 129.5497 122.252 117.1643 121.0059 121.8298 127.4393 125.348 107.2127 119.8014 121.7958 118.3639 118.1225 121.3167 120.5608 120.5595 119.6273 119.8111 120.8507 119.4818 119.6674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 22 6 6 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 2 2 24 24 45 45 19 19 45 45 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 12 12 39 39 40 40 5 5 6 6 13 13 20 20 13 13 18 18 14 14 25 25 14 14 22 22 19 19 21 21 18 18 21 21 18 18 18 19 19 19 7 7 17 17 1 1 15 15 17 17 42 42 43 43 2 2 16 16 16 16 46 46 22 22 47 47 25 25 48 48 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 6 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 19 19 19 19 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 25 25 25 25 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 14 16 26 10 29 30 10 29 30 11 31 32 11 31 32 13 37 38 13 37 38 8 33 34 8 33 34 9 35 36 9 35 36 6 16 6 16 5 16 17 23 17 23 3 21 3 21 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 15 39 40 15 39 40 15 39 40 18 20 18 20 18 20 22 25 22 25 17 41 17 41 1 23 1 23 2 26 2 26 27 46 27 46 15 41 15 41 7 23 7 23 24 42 43 24 42 43 20 44 20 44 19 44 19 44 3 7 3 7 3 7 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 49 0.0201 -0.0032 179.9803 -60.0235 -177.1781 62.2427 177.7223 60.5677 -60.0115 60.0517 -61.7619 179.7606 -177.6841 60.5022 -57.9753 -61.9148 60.9703 178.1019 176.2061 -60.9088 56.2228 -49.5946 -172.613 70.1223 159.4444 36.426 -80.8386 49.6445 -71.7334 169.6967 -158.8793 79.7428 -38.8271 120.0006 -60.0054 -30.2789 149.7152 179.9616 -0.0326 0.0057 -179.9732 179.985 0.0061 179.9959 -0.0133 0.0168 -179.9924 53.7776 179.3105 -65.3732 175.2748 -59.1923 56.124 -69.2535 56.2794 171.5957 -53.8212 67.2586 -175.2238 68.6747 -170.2455 -52.7278 -174.689 -53.6092 63.9085 -179.08 62.5135 -53.9943 57.583 -60.8235 -177.3313 -58.9065 -177.313 66.1792 -89.9893 90.0229 31.9205 -148.0672 145.0615 -34.9262 -179.9635 0.0348 0.0309 -179.9708 -179.9719 0.2256 0.0158 -179.7868 -0.0287 179.9641 179.9841 -0.0232 -0.0135 -179.9985 179.9879 0.0029 -179.9843 -2.2919 0.0139 177.7063 -0.0123 179.793 -179.9731 -0.1677 -179.9633 0.0169 0.0048 179.985 179.9522 -62.9311 62.8367 -0.012 117.1047 -117.1275 179.9533 -0.0089 -0.0232 -179.9853 -179.9812 -0.0194 0.0258 179.9876 -179.9939 0.015 61.5182 -118.4729 -61.4978 118.5111 179.9991 0.0375 -0.0194 -179.981 -0.014 179.4712 -177.7851 1.7001 0.0194 -179.8643 179.9813 0.0976 -0.0031 179.8804 -179.4873 0.3962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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= 23871 NPrTT= 119965 LenC2= 17462 LenP2D= 52691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.58D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00461 0.00544 0.00691 0.00753 0.00956 0.01080 0.01452 0.01498 0.01556 0.01682 0.01760 0.01809 0.01841 0.01874 0.01952 0.01963 0.02023 0.02063 0.02083 0.02103 0.02131 0.02139 0.02149 0.02154 0.02175 0.02252 0.02262 0.02270 0.02453 0.02809 0.02850 0.02988 0.04244 0.04376 0.04551 0.04655 0.04963 0.05290 0.05444 0.05477 0.05575 0.05736 0.06176 0.06251 0.06864 0.07853 0.08673 0.08893 0.08944 0.08987 0.09061 0.09103 0.09177 0.09366 0.09827 0.10126 0.12528 0.12760 0.12853 0.14666 0.15750 0.15818 0.15997 0.15999 0.16000 0.16007 0.16049 0.16221 0.17491 0.17704 0.20308 0.20750 0.21403 0.22012 0.22518 0.22751 0.23043 0.23319 0.23783 0.24134 0.24639 0.24675 0.24957 0.24994 0.25021 0.26311 0.27468 0.28018 0.28580 0.29064 0.29534 0.30091 0.31187 0.31722 0.32274 0.33023 0.33662 0.33803 0.33846 0.33869 0.33886 0.33967 0.33982 0.34018 0.34064 0.34084 0.34272 0.34365 0.34473 0.34509 0.34667 0.34957 0.35200 0.35232 0.35345 0.35420 0.35427 0.35528 0.36126 0.36317 0.37583 0.40464 0.40774 0.41235 0.43160 0.43620 0.44266 0.44684 0.45134 0.45465 0.45662 0.45736 0.46292 0.46466 0.47107 0.47802 0.48131 0.50943 0.57500 0.94093 RFO step: Lambda=-1.05757003D-07. 1 2 0.00074956 0.00000054 0.00000016 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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3.44707 3.42302 2.37140 2.80036 2.80723 2.79701 2.81306 2.80463 2.65438 2.55508 2.67272 2.66354 1.92783 2.90462 2.08798 2.11888 2.90578 2.11549 2.08873 2.08000 2.10269 2.09935 2.08280 2.93720 2.11660 2.08895 2.86909 2.08962 2.08614 2.78419 2.69721 2.67626 2.69718 2.68450 2.64550 2.68976 2.86487 2.07202 2.65465 2.66954 2.92434 2.08852 2.08843 2.66736 2.06576 2.65889 2.06816 2.66455 2.06855 2.68804 2.06943 2.07011 1.60570 1.92750 1.98276 1.96948 1.94515 2.07868 2.04947 1.90753 1.95939 2.19026 2.13353 1.92301 1.90816 1.94561 1.89614 1.90435 1.88557 1.93595 1.94836 1.89436 1.89736 1.90013 1.88652 1.91851 1.92355 1.91344 1.92794 1.89597 1.88387 1.90761 1.93269 1.89458 1.91673 1.93334 1.87880 1.96146 1.95749 1.88154 1.90613 1.88627 1.86705 1.95091 1.91754 1.87475 1.90220 1.93976 1.87718 2.07253 2.16193 2.04748 2.10061 2.14494 2.03720 1.94226 2.26552 2.07285 2.08682 2.30442 1.89193 2.11404 2.06627 2.10287 1.90401 2.25452 2.12465 2.08592 2.03037 2.16689 1.81526 1.98399 1.98475 1.90575 1.90592 1.86638 1.92081 2.23235 2.12835 2.03676 2.14014 2.10628 2.18971 2.23928 1.85419 2.08819 2.09857 2.09590 2.06388 2.11388 2.10537 2.10533 2.09030 2.08748 2.10629 2.08647 2.09021 0.02382 -0.03861 -3.11822 -1.01210 -3.09476 1.10488 3.03797 0.95531 -1.12823 1.01686 -1.10203 3.10364 -3.02596 1.13833 -0.93918 -1.31582 0.83970 2.89056 2.75611 -1.37156 0.67930 -1.01134 -3.14037 1.07162 2.79831 0.66928 -1.40191 1.00224 -1.11154 3.11273 -2.79517 1.37423 -0.68469 2.20547 -0.99137 -0.22911 2.85724 3.08680 -0.00316 -0.00039 3.13835 -3.14073 -0.00199 3.14075 -0.00042 -0.00205 3.13996 1.00383 3.13024 -1.08978 3.09378 -1.06299 1.00017 -1.13758 0.98883 3.05200 -0.99976 1.12369 -3.08649 1.14883 -3.01091 -0.93790 -3.08308 -0.95963 1.11337 -3.07761 1.09152 -0.94543 1.02164 -1.09242 -3.12937 -1.00359 -3.11764 1.12860 -1.65914 1.44930 0.46378 -2.71096 2.52959 -0.64515 -3.11384 -0.05132 -0.02676 3.03576 3.11123 -0.03505 0.00080 3.13770 0.03219 -3.11416 -3.14142 -0.00459 0.04295 3.12692 -3.02936 0.05461 -3.10778 -0.00093 -0.05026 3.05660 0.00195 -3.13486 3.13734 0.00054 3.13779 -0.00120 0.00104 -3.13794 -3.13716 -1.06650 1.07477 -0.00124 2.06941 -2.07250 -3.14067 -0.00099 -0.00225 3.13743 -3.14092 0.00255 0.00530 -3.13442 -3.14015 0.00100 1.01950 -2.12254 -1.01563 2.12552 3.05536 -0.07431 -0.01761 3.13590 0.01078 3.13930 -3.09613 0.03240 -0.02345 3.14017 3.10628 -0.01328 0.02709 -3.13658 -3.10146 0.01806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.002745 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.720347e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 19 20 21 21 21 22 23 25 25 26 26 27 27 28 20 6 22 24 8 9 12 10 11 14 14 19 24 45 10 29 30 11 31 32 33 34 35 36 13 37 38 15 39 40 16 18 20 22 25 18 19 21 41 23 23 24 42 43 26 44 27 46 28 47 28 48 49 1.8331 1.8244 1.8111 1.2549 1.482 1.4856 1.4802 1.4885 1.4841 1.4046 1.3521 1.4144 1.4095 1.0202 1.5371 1.1049 1.1213 1.5377 1.1195 1.1053 1.1007 1.1127 1.1109 1.1022 1.5542 1.1201 1.1054 1.5183 1.1058 1.104 1.4734 1.4273 1.4163 1.4273 1.4206 1.4 1.4233 1.5161 1.0965 1.4048 1.4127 1.5476 1.1052 1.1051 1.4115 1.0932 1.407 1.0944 1.41 1.0946 1.4225 1.0951 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 8 8 9 10 10 11 2 19 19 24 4 4 4 10 10 29 4 4 4 11 11 31 5 5 5 8 8 33 5 5 5 9 9 35 4 4 4 13 13 37 12 12 12 15 15 39 5 5 6 13 13 18 14 14 22 18 18 19 15 15 17 7 7 17 1 1 15 17 17 17 24 24 42 2 2 16 19 19 20 3 3 7 16 16 27 22 22 28 25 25 28 26 26 27 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 9 12 12 11 14 14 14 24 45 45 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 13 37 38 37 38 38 15 39 40 39 40 40 6 16 16 18 20 20 22 25 25 19 21 21 17 41 41 17 23 23 15 23 23 24 42 43 42 43 43 16 26 26 20 44 44 7 21 21 27 46 46 28 47 47 28 48 48 27 49 49 92.0019 110.4298 113.598 112.83 111.4609 119.1086 117.4333 109.2831 112.2648 125.4889 122.2462 110.1816 109.3274 111.4704 108.6399 109.1175 108.0355 110.9212 111.6297 108.5382 108.713 108.8695 108.091 109.9285 110.2057 109.6391 110.4595 108.6292 107.9357 109.3004 110.7453 108.5467 109.8174 110.7683 107.6461 112.3782 112.1488 107.7999 109.2181 108.0851 106.977 111.7949 109.8636 107.4151 108.9838 111.1351 107.5511 118.7397 123.8718 117.3159 120.3597 122.8903 116.725 111.2775 129.807 118.7697 119.5667 132.0324 108.4001 121.1259 118.3892 120.4844 109.0938 129.1739 121.732 119.5167 116.3345 124.1482 104.0049 113.6713 113.7172 109.1886 109.1999 106.9447 110.0646 127.9012 121.9387 116.7015 122.6187 120.6797 125.4607 128.303 106.2363 119.6449 120.2384 120.0868 118.2548 121.1126 120.6291 120.6256 119.7643 119.606 120.6818 119.5466 119.7597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 22 6 6 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 2 2 24 24 45 45 19 19 45 45 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 12 12 39 39 40 40 5 5 6 6 13 13 20 20 13 13 18 18 14 14 25 25 14 14 22 22 19 19 21 21 18 18 21 21 18 18 18 19 19 19 7 7 17 17 1 1 15 15 17 17 42 42 43 43 2 2 16 16 16 16 46 46 22 22 47 47 25 25 48 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 6 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 19 19 19 19 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 25 25 25 25 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 14 16 26 10 29 30 10 29 30 11 31 32 11 31 32 13 37 38 13 37 38 8 33 34 8 33 34 9 35 36 9 35 36 6 16 6 16 5 16 17 23 17 23 3 21 3 21 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 15 39 40 15 39 40 15 39 40 18 20 18 20 18 20 22 25 22 25 17 41 17 41 1 23 1 23 2 26 2 26 27 46 27 46 15 41 15 41 7 23 7 23 24 42 43 24 42 43 20 44 20 44 19 44 19 44 3 7 3 7 3 7 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 1.349 -2.1957 -178.6569 -57.9927 -177.3188 63.3071 174.0884 54.7623 -64.6119 58.2703 -63.1342 177.8336 -173.3912 65.2044 -53.8278 -75.3579 48.1414 165.6441 157.973 -78.5277 38.9749 -57.9255 -179.9059 61.4253 160.3087 38.3284 -80.3405 57.4078 -63.7075 178.3238 -160.1253 78.7593 -39.2094 126.3747 -56.814 -13.1633 163.6481 176.8505 -0.1699 -0.0198 179.8116 -179.9496 -0.1183 179.9476 -0.0244 -0.1199 179.908 57.5052 179.3344 -62.461 177.2487 -60.922 57.2826 -65.1873 56.6419 174.8465 -57.2798 64.3974 -176.834 65.8229 -172.4999 -53.7313 -176.6446 -54.9674 63.8012 -176.3099 62.5609 -54.1416 58.5692 -62.56 -179.2625 -57.4791 -178.6083 64.6892 -95.1325 82.9868 26.5054 -155.3754 144.8572 -37.0236 -178.3851 -2.9084 -1.5318 173.9449 178.2733 -1.9878 0.0414 179.7804 1.8478 -178.4464 -179.9691 -0.2633 2.4476 179.1575 -173.5892 3.1207 -178.0649 -0.0512 -2.8741 175.1396 0.1161 -179.6174 179.7595 0.026 179.7773 -0.069 0.0564 -179.7899 -179.7412 -61.1075 61.5875 -0.068 118.5656 -118.7394 -179.9457 -0.0543 -0.1331 179.7583 -179.978 0.1284 0.3076 -179.586 -179.9156 0.0554 58.4207 -121.6083 -58.1922 121.7788 175.0782 -4.2461 -1.0044 179.6713 0.6176 179.8723 -177.3992 1.8556 -1.3421 179.917 177.9857 -0.7553 1.5484 -179.7133 -177.7075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 391.7688999999997 AuxInfo=1/0/N:27,28,25,26,13,12,8,9,10,11,18,21,23,15,17,16,20,19,22,24,14,1,7,6,4,5,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,27.1/rA:49ClSO1NNN2NCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s4;s4;s5s8;s5s9;s4;s12;s5s6;s13;s14;;s15s17;s7s17;s1s15;s17;s2s16;s19s20;s3s7s21;s16;s22;s25;s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s21;s21;s23;s7;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.900338 0.000000 7.430839 15.579949 0.000000 4.600101 6.596270 9.349225 0.000000 7.362977 3.796880 11.835291 2.856369 0.000000 9.280533 1.655939 14.217566 5.057962 2.404634 0.000000 5.174232 14.267367 2.351091 7.766517 10.471788 12.793841 0.000000 5.620703 6.161160 9.576609 1.467864 2.463304 4.818534 8.238629 0.000000 5.504511 5.942656 10.161630 1.468181 2.464613 4.390395 8.626752 2.403384 0.000000 6.757672 4.783779 11.092068 2.472520 1.466070 3.528449 9.746075 1.530741 2.883387 0.000000 6.656962 4.489510 11.617168 2.471729 1.468284 2.894278 10.086571 2.882578 1.530452 2.483525 0.000000 3.660175 8.002874 7.954876 1.462469 4.233669 6.477323 6.337705 2.408296 2.408312 3.772620 3.771866 0.000000 3.076973 8.896954 7.290948 2.465525 5.150190 7.410201 5.615468 2.907977 3.771097 4.289755 4.934663 1.529089 0.000000 8.712312 2.435091 13.151352 4.251880 1.399386 1.334309 11.847657 3.750794 3.737991 2.478394 2.458703 5.631505 6.520718 0.000000 2.732961 10.324884 5.874233 3.802164 6.544282 8.833105 4.110344 4.292235 4.917973 5.742798 6.239064 2.511020 1.508141 7.927025 0.000000 9.714845 2.532229 13.508594 5.169898 2.453635 2.364575 12.412400 4.333915 4.782521 3.107003 3.726189 6.444675 7.235224 1.437231 8.598309 0.000000 4.496601 12.213534 3.550390 5.868450 8.432914 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6.102637 7.090303 9.290518 5.187537 7.281234 6.513475 7.448054 3.761003 2.577526 0.000000 4.600816 6.638827 10.447462 2.114907 3.416481 4.852275 8.563779 3.387954 1.105314 3.868171 2.164612 2.662024 3.957446 4.592236 4.931736 5.880445 7.075694 6.005586 7.250878 5.226998 8.415313 6.940771 6.439454 9.247397 6.413282 8.257919 7.803581 8.625574 4.217850 3.753201 1.800962 0.000000 7.787818 5.002638 11.941818 3.433230 2.135175 3.884057 10.638932 2.181036 3.880364 1.100719 3.412383 4.645241 5.171921 2.663944 6.594536 2.806833 8.456151 7.075481 9.325099 7.708721 9.447661 4.127705 9.023791 10.799072 2.638708 5.018129 3.859341 4.890061 2.507127 2.494820 4.135329 4.914869 0.000000 6.620192 5.167267 11.773490 2.732865 2.137070 3.704407 10.192664 2.166424 3.279162 1.112717 2.721678 4.078414 4.456807 2.941682 5.972734 3.766760 8.154534 6.767305 8.807827 6.880665 9.345245 4.894350 8.272373 10.564964 4.146322 6.032207 5.423881 6.237407 2.461220 3.092867 3.994575 4.070574 1.789990 0.000000 6.101749 4.709392 12.269875 2.782354 2.145868 2.904338 10.418580 3.335346 2.181037 2.755072 1.110935 4.114283 5.004080 2.915939 6.362278 4.351907 8.699805 7.440905 9.030664 6.860544 10.041886 5.208736 8.221033 11.036700 5.235448 6.593810 6.599797 7.179294 4.133441 4.041588 3.095591 2.468254 3.753877 2.549567 0.000000 7.013888 4.203453 12.698026 3.448191 2.111390 2.518271 10.951141 3.886006 2.186597 3.400843 1.102186 4.646186 5.904096 2.605107 7.130883 3.964320 9.269298 8.076420 9.627887 7.637221 10.521828 4.730298 8.903067 11.509729 4.877360 6.086761 6.185395 6.700791 4.923815 4.130002 2.475261 2.535737 4.230436 3.724772 1.786434 0.000000 4.390079 8.514301 7.757678 2.166979 4.602765 6.853345 6.276693 2.696137 2.920786 4.167379 4.323983 1.120064 2.194573 5.978460 2.781069 6.758201 4.375100 3.236955 5.024265 3.733436 5.505727 8.127410 4.790259 6.594158 6.594525 9.181960 7.837747 9.042406 2.924367 2.565659 2.818008 3.260982 4.828323 4.665277 4.838959 5.048783 0.000000 3.016313 8.518302 8.223466 2.100824 4.788899 6.729883 6.334781 3.396522 2.544751 4.573992 3.985843 1.105418 2.168916 6.163660 2.748790 7.248414 4.830533 3.827694 5.004507 3.083767 6.206379 8.504921 4.284858 7.008712 7.419709 9.721539 8.770825 9.827551 3.740026 3.709027 2.902741 2.263107 5.499779 4.761493 4.211302 4.643147 1.788725 0.000000 4.189325 9.105971 7.643047 2.803698 5.260206 7.477859 6.163279 2.895375 4.248730 4.180872 5.224489 2.192327 1.105799 6.573682 2.149514 7.280567 4.042560 2.657493 4.834814 3.431605 5.230630 8.644999 4.626904 6.440879 7.072637 9.655134 8.258660 9.467940 2.192635 3.404545 4.672830 4.628920 4.686127 4.204070 5.306512 6.236284 2.543652 3.088339 0.000000 2.768286 9.039955 8.173822 2.699533 5.357886 7.295884 6.285483 3.507142 3.938747 4.529260 4.881772 2.159023 1.103973 6.674960 2.175499 7.672049 4.590511 3.407172 4.878807 2.780455 6.018253 8.933245 4.168025 6.923993 7.786858 10.103310 9.089543 10.157771 3.168017 4.283775 4.665310 3.934541 5.322472 4.258125 4.678294 5.844701 3.087651 2.496060 1.782641 0.000000 4.988157 11.048264 5.486849 4.665560 7.124328 9.460625 4.483941 4.696057 5.882318 6.158869 7.116660 3.535284 2.738172 8.449037 2.174289 8.993043 2.172466 1.096466 3.439887 3.414081 2.976830 10.412268 3.949516 4.371604 8.526473 11.302358 9.574495 10.909905 4.089154 4.679294 5.933561 6.185759 6.500125 6.428233 7.409323 8.005111 3.162308 4.185909 2.415159 3.695854 0.000000 6.697628 14.195174 2.865544 7.744496 10.269756 12.606511 3.116773 7.845113 8.890676 9.297066 10.205200 6.474873 5.564044 11.593538 4.396996 12.089210 2.205765 3.079332 3.155891 4.887341 1.105190 13.513236 4.438480 2.177320 11.521015 14.340621 12.464031 13.841775 7.192114 7.763604 8.879515 9.040711 9.579329 9.522755 10.468457 11.053903 6.067143 6.853489 5.386113 6.317449 3.150733 0.000000 6.701622 13.752653 2.864487 7.389686 9.837972 12.176407 3.117999 7.546087 8.323479 9.063816 9.728888 6.057736 5.556350 11.161864 4.401085 11.650844 2.206288 3.082523 3.157440 4.890454 1.105147 13.073603 4.441761 2.177434 11.070285 13.897602 12.014325 13.397192 7.105779 7.261777 8.114764 8.460564 9.381303 9.461926 10.148725 10.457149 5.416615 6.343736 5.522376 6.476732 3.156539 1.776160 0.000000 2.870936 13.303149 5.256883 6.724251 9.582897 11.489491 2.892837 7.763051 7.416862 9.064698 8.772748 5.398345 4.761190 10.965679 3.479849 12.020793 3.473449 3.946034 2.196393 2.183254 4.578781 13.308604 1.093172 4.242553 12.059563 14.501894 13.350331 14.508836 7.547764 8.076928 7.728844 6.899573 9.872903 9.005401 8.730842 9.413831 5.651100 4.893377 5.575848 4.870008 5.042392 5.298044 5.302656 0.000000 5.595397 15.369820 2.686584 8.644904 11.486267 13.603591 1.020172 9.394026 9.438012 10.850084 10.892443 7.189986 6.500479 12.890590 4.986299 13.753791 3.293240 4.551854 2.171745 4.273591 3.348407 15.122783 2.905512 2.135880 13.535386 16.190321 14.703196 15.983192 9.044806 9.467473 9.517784 9.105053 11.485544 10.951692 11.023807 11.555116 7.053635 6.926398 7.000919 6.936289 5.460513 4.042572 4.044352 2.862988 0.000000 9.323589 4.839944 12.736010 4.788363 2.951650 4.233043 11.667069 3.546043 4.828805 2.866853 4.368385 5.847707 6.650444 2.920919 7.918037 2.186697 9.474826 8.179190 10.445745 9.080967 10.280881 3.447520 10.298061 11.675786 1.094431 3.952312 2.172898 3.448936 4.051213 3.126932 4.595880 5.922977 2.120632 3.801448 5.072051 4.794308 5.672596 6.656907 6.170830 7.029203 7.491253 10.456194 9.992279 11.184890 12.546860 0.000000 13.157342 3.129839 17.676130 8.753956 5.912204 4.604589 16.413046 7.901854 8.259984 6.572717 7.004200 10.121770 11.012382 4.581783 12.430582 3.475767 14.293078 12.955258 15.115134 13.404260 15.227575 2.188039 14.727067 16.571073 3.953428 1.094641 3.455750 2.181544 8.520377 7.824238 8.202407 9.102621 6.045253 6.939518 7.348084 6.813173 10.210023 10.674093 10.685074 11.061898 12.376892 15.425546 14.982492 15.475886 17.224283 5.046484 0.000000 11.780346 5.690106 14.591041 7.275656 5.279393 5.848340 13.770645 5.971516 7.298535 5.232137 6.719202 8.278459 8.988791 4.776680 10.201001 3.437358 11.533896 10.287537 12.622020 11.435839 12.155379 3.899119 12.606295 13.616393 2.169994 3.447135 1.095104 2.182160 6.295934 5.493623 6.983975 8.381600 4.299938 6.003463 7.375006 6.983968 8.003583 9.120298 8.380243 9.397600 9.470805 12.220867 11.768827 13.538542 14.694734 2.499528 4.352757 0.000000 13.475521 5.062722 16.957971 8.923150 6.397291 5.988400 15.995914 7.772167 8.697924 6.686099 7.751752 10.122628 10.909936 5.387106 12.233206 3.929751 13.781038 12.488107 14.785940 13.381578 14.506483 3.417645 14.628635 15.941304 3.445531 2.170626 2.184121 1.095465 8.214321 7.466785 8.475192 9.699589 5.859758 7.258817 8.272990 7.779310 9.995934 10.854999 10.389696 11.157090 11.742056 14.600944 14.158411 15.497003 16.886788 4.346893 2.507983 2.507292 0.000000 0.4007256 0.0436226 0.0399725 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= 302 306 306 306 306 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 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= 23871 NPrTT= 119965 LenC2= 17116 LenP2D= 51475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.16D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 297 297 300 302 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1962.98238388481 -1962.97841516396 0.003968720852 -1963.34959796210 -0.371182798142 -1963.21622144489 0.133376517217 -1963.49414221357 -0.277920768689 -1963.51308986113 -0.018947647554 -1963.51584378295 -0.002753921816 -1963.51619791077 -0.000354127829 -1963.51627604046 -0.000078129687 -1963.51628064132 -0.000004600854 -1963.51631913735 -0.000038496033 -1963.51632985939 -0.000010722044 -1963.51632785237 0.000002007018 -1963.51633031253 -0.000002460154 -1963.51633038828 -0.000000075755 -1963.51633039088 -0.000000002601 -1963.51633039107 -0.000000000188 -1963.51633039116 -0.000000000084 -1963.51633039117 -0.000000000011 -1963.51633039 19 1.957832783087e+03 -9.940007612690e+03 3.354567622133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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. 1.12178411e-01 8.56744994e-01 1.98520305e-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 16 8 7 7 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 0.012603590 -0.040138539 0.006195137 0.094853334 -0.029804438 -0.008464072 -0.043766593 0.025012703 -0.011052825 -0.000901588 -0.003652872 0.003856885 0.007702968 0.006157241 -0.016935708 -0.055014060 -0.022060991 -0.004381719 -0.009631199 0.001590919 -0.001966192 0.014282618 -0.004536484 0.010492208 0.007376515 -0.007397844 0.004246567 -0.005136068 -0.006907559 -0.002251355 -0.003236302 -0.002652987 0.004055619 -0.002488821 -0.009371096 0.008780819 -0.007601352 0.004837799 0.006527711 -0.040432251 0.005754712 0.005787150 0.030682998 -0.015683039 0.009870219 -0.006838136 0.015756617 0.006606887 0.008918567 0.019172560 -0.000769105 -0.011377031 0.003618491 -0.003496988 -0.004441002 -0.006325757 -0.000280787 -0.012800694 0.032225530 -0.006320292 -0.000137560 -0.012480004 0.001190649 0.011656482 0.027756113 0.006695015 -0.007083765 -0.013569754 -0.000255462 0.023995298 -0.008286298 0.005566670 -0.006451921 0.004968133 -0.002920505 0.005644279 -0.001122876 -0.000549730 -0.021336531 0.001817511 0.000118305 0.022200170 0.001608383 0.000668926 -0.007460303 -0.001232642 0.003494560 0.000228376 0.012342572 -0.008682956 0.001055890 0.010943528 -0.009147204 -0.004119503 -0.004750540 -0.000745591 0.006460937 0.005315291 -0.002227979 -0.003789760 -0.007206982 0.007694016 -0.002100615 -0.009388701 0.002187736 0.006317123 0.001346612 -0.001101726 -0.003265559 0.012540713 -0.007323291 -0.001240689 -0.005498952 -0.002117199 0.005188864 0.005692510 -0.000307061 0.002398474 -0.007852023 -0.001602443 0.006583087 0.002928287 0.001544467 -0.000234487 0.009347854 0.001179598 0.000627295 0.008862852 -0.002834440 -0.002801655 -0.006331416 0.000194250 -0.006934547 0.000451787 -0.001379907 -0.006099178 -0.002362990 -0.000826020 0.006418057 -0.000920102 -0.000192655 -0.002728187 0.005082124 0.000579435 0.004254437 0.004404045 0.000600380 0.094853334 0.014144209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1963.55993109413 -1963.55998333719 -0.000052243056 -1963.55998149036 0.000001846826 -1963.55998371318 -0.000002222818 -1963.55998384774 -0.000000134560 -1963.55998387639 -0.000000028654 -1963.55998387750 -0.000000001108 -1963.55998387776 -0.000000000254 -1963.55998387765 0.000000000101 -1963.55998388 9 1.955746187749e+03 -9.822414646470e+03 3.297113560149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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 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283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97475 1.00994 1.08858 0.92816 1.80034 1.78477 1.80238 0.22742 0.22875 0.22780 0.89315 0.69404 0.91344 0.90976 0.62600 0.97726 0.74113 1.22720 0.97955 1.00589 1.10816 0.85174 1.79111 1.79287 1.80898 0.21188 0.21148 0.20928 0.60795 0.63140 0.83361 0.37945 0.38359 0.87267 1.13253 0.85917 0.97767 0.84459 1.09888 1.23942 1.03790 0.26846 0.38186 0.36722 1.15939 0.83089 0.83014 0.75363 0.89603 1.04740 1.06894 0.06018 0.18987 0.23893 1.15923 0.83098 0.81976 0.74238 0.92771 1.06943 1.06292 0.06752 0.22790 0.24141 1.16019 0.82986 0.90251 0.95059 0.79029 1.05923 0.93045 0.14222 0.30338 0.36191 1.15916 0.83108 0.82724 0.73342 0.98940 0.98187 1.14761 0.17210 0.13523 0.45308 1.17432 0.81415 0.73132 0.62771 0.87478 0.83801 0.92435 0.05834 0.12346 0.17658 1.17433 0.81415 0.73123 0.63502 0.87095 0.92062 0.84175 0.07565 0.17691 0.13078 1.17431 0.81412 0.73067 0.66112 0.86957 0.93282 0.83476 0.07710 0.19497 0.12669 1.17430 0.81416 0.73313 0.64219 0.87641 0.82956 0.93471 0.05959 0.11160 0.20359 1.17436 0.81416 0.73400 0.62629 0.78909 0.94611 0.88607 0.02483 0.23481 0.11734 1.17425 0.81412 0.72065 0.69202 0.84629 0.94939 0.88550 0.07770 0.28597 0.14217 1.17439 0.81396 0.77427 0.27646 0.85562 0.88506 0.81588 -0.08311 0.06404 0.21303 1.17436 0.81394 0.75105 0.37784 0.90242 0.89084 0.79567 -0.12930 -0.37963 0.15987 1.17432 0.81385 0.75099 0.43033 0.89020 0.91334 0.81671 -0.23899 -0.12138 0.21738 1.17431 0.81398 0.74925 0.40572 0.92048 0.88031 0.81231 -0.04693 -0.13363 0.18459 1.17436 0.81396 0.74705 0.58540 0.91513 0.92157 0.78508 0.18407 0.20871 0.24453 1.17436 0.81395 0.76271 0.33577 0.81630 0.95415 0.81600 -0.01689 -0.13907 0.18730 1.17450 0.81382 0.74063 0.75655 0.91128 0.76986 0.84621 0.10761 -0.03679 0.25380 1.17419 0.81417 0.72225 0.68814 0.85655 0.91560 0.93830 0.11185 0.15231 0.25041 1.17440 0.81381 0.73763 0.73292 0.93127 0.85674 0.79885 0.03764 0.01958 0.27267 1.17428 0.81410 0.74298 0.52067 0.89849 0.92550 0.82267 0.09775 0.12057 0.23482 1.17460 0.81408 0.79229 0.25537 0.89194 0.83031 0.74044 0.10217 0.13804 0.16168 1.17438 0.81401 0.75311 0.54586 0.94589 0.90666 0.75972 0.16650 0.01941 0.24172 1.17436 0.81411 0.75082 0.53934 0.94039 0.90359 0.77532 0.15406 -0.01610 0.22654 1.17440 0.81416 0.75336 0.52594 0.90762 0.93674 0.76489 -0.02586 0.15050 0.25090 1.17443 0.81416 0.75764 0.52495 0.92479 0.92065 0.75209 0.04866 0.06514 0.24240 0.51675 0.28123 0.50886 0.30469 0.51011 0.30394 0.51497 0.26799 0.51692 0.26273 0.51039 0.25627 0.51027 0.26470 0.51062 0.24950 0.51193 0.29617 0.51507 0.25071 0.51616 0.26635 0.50752 0.24359 0.51479 0.23305 0.50269 0.22724 0.50279 0.22779 0.50962 0.22487 0.48681 0.18494 0.51592 0.24366 0.51387 0.24112 0.51539 0.25539 0.51505 0.25226 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 S O N N 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 -0.054390 0.352056 -0.207682 -0.075389 -0.149225 -0.430617 -0.430190 -0.343030 -0.371393 -0.416134 -0.379221 -0.347070 -0.588048 0.210408 0.642927 0.353249 0.239620 -0.579864 0.295423 -0.337451 -0.623776 -0.375512 -0.351831 0.099078 -0.327273 -0.262430 -0.252650 -0.224910 0.202021 0.186449 0.185950 0.217040 0.220347 0.233345 0.225036 0.239888 0.191903 0.234216 0.217492 0.248892 0.252161 0.270072 0.269426 0.265511 0.328242 0.240420 0.245010 0.229220 0.232686 0.00000 1.86522030e-01 1.05686977e+00 2.29259600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4741 2.6863 0.5827 2.7894 -204.3143 -180.1628 -180.7801 36.5078 1.3992 7.1569 -15.8953 8.2563 7.6390 36.5078 1.3992 7.1569 351.0500 155.5244 11.3032 17.2335 -71.9201 43.9761 -44.6201 33.1681 6.7870 -28.9451 -31568.8779 -3091.6516 -499.9745 3165.7965 -120.7286 184.1454 -31.7317 8.9291 -74.9688 -5743.3819 -5209.7018 -616.6150 277.5621 -8.5113 -80.2222 0 -1963.5599839 9.589E-9 2.796E-5 -11.8177537,6.1383492,5.6794044,27.1426242,1.0402808,5.3209925 C01 [X(C21H21Cl1N4O1S1)] 0.186522 1.0568698 0.2292596 @ 0.000017665 -0.000042874 -0.000002865 -0.000086980 -0.000087841 -0.000027077 0.000017703 -0.000002404 0.000010850 -0.000028512 0.000023965 -0.000030648 0.000030773 0.000029882 -0.000034164 0.000093398 0.000059345 0.000018156 0.000012087 0.000008880 0.000003465 -0.000027397 -0.000019977 -0.000024035 0.000000357 0.000013325 0.000023787 -0.000038300 0.000040825 0.000062662 -0.000028809 -0.000038006 -0.000028405 0.000081621 0.000000673 -0.000015687 -0.000018701 0.000008292 0.000032083 0.000040201 -0.000040613 -0.000031253 -0.000001254 -0.000076511 -0.000013483 0.000002658 -0.000074976 0.000010451 0.000020465 0.000012027 0.000004994 -0.000012066 0.000033196 -0.000012116 -0.000007003 -0.000018277 -0.000001466 -0.000019012 0.000114493 0.000019937 -0.000025387 -0.000025690 0.000000618 -0.000034932 0.000126380 0.000031927 -0.000005198 -0.000007209 -0.000008684 0.000013598 0.000004641 -0.000013808 -0.000000622 0.000010183 -0.000006257 0.000013599 -0.000038796 0.000000920 0.000012885 -0.000013750 0.000001991 -0.000019781 0.000009457 -0.000001807 0.000006185 0.000000239 -0.000002772 0.000007456 -0.000006799 0.000010996 -0.000000171 -0.000009508 0.000008082 0.000001718 -0.000000097 -0.000000878 -0.000003666 -0.000009991 0.000000512 0.000007042 -0.000004458 -0.000013983 0.000007970 0.000009346 0.000008085 -0.000007815 -0.000001902 0.000006284 -0.000006169 -0.000003193 0.000007738 -0.000011495 0.000001521 0.000003590 -0.000007175 -0.000007637 0.000002508 -0.000001383 0.000008416 -0.000007712 -0.000005067 -0.000002422 0.000000455 0.000004835 0.000007423 -0.000001041 0.000001483 0.000001823 0.000004148 0.000002986 0.000009030 0.000002096 0.000001714 0.000009605 0.000001293 0.000004402 0.000003320 0.000002933 -0.000007070 0.000001339 -0.000000562 0.000001430 -0.000006890 -0.000003126 -0.000000264 -0.000007806 0.000001264 391.7688999999997 AuxInfo=1/0/N:27,28,25,26,13,12,8,9,10,11,18,21,23,15,17,16,20,19,22,24,14,1,7,6,4,5,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,27.1/rA:49ClSO1NNN2NCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s4;s4;s5s8;s5s9;s4;s12;s5s6;s13;s14;;s15s17;s7s17;s1s15;s17;s2s16;s19s20;s3s7s21;s16;s22;s25;s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s21;s21;s23;s7;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000060854 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H21ClN4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.7688999999997 0 1 AuxInfo=1/0/N:27,28,25,26,13,12,8,9,10,11,18,21,23,15,17,16,20,19,22,24,14,1,7,6,4,5,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,27.1/rA:49ClSO1NNN2NCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s4;s4;s5s8;s5s9;s4;s12;s5s6;s13;s14;;s15s17;s7s17;s1s15;s17;s2s16;s19s20;s3s7s21;s16;s22;s25;s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s21;s21;s23;s7;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17542.inp" -scrdir="/scratch/" chk=000060854-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 000060854 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 32 16 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000043 0.060431 0.024648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.901795e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2605.9949202966 338 780 338 108 108 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 0 391.7688999999997 AuxInfo=1/0/N:27,28,25,26,13,12,8,9,10,11,18,21,23,15,17,16,20,19,22,24,14,1,7,6,4,5,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,27.1/rA:49ClSO1NNN2NCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s4;s4;s5s8;s5s9;s4;s12;s5s6;s13;s14;;s15s17;s7s17;s1s15;s17;s2s16;s19s20;s3s7s21;s16;s22;s25;s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s21;s21;s23;s7;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.782999 0.000000 7.604981 16.237276 0.000000 4.573151 6.756365 9.617742 0.000000 7.279962 3.953968 12.289710 2.886721 0.000000 8.963080 1.824366 14.572781 5.015981 2.372225 0.000000 5.312452 14.665446 2.369341 7.931348 10.746515 12.923903 0.000000 5.816442 6.358680 10.008241 1.481965 2.477462 4.810866 8.578707 0.000000 5.201098 6.016979 10.530196 1.485590 2.464869 4.253063 8.797844 2.437246 0.000000 6.852812 4.999446 11.521518 2.475984 1.488491 3.556334 10.054798 1.537063 2.880165 0.000000 6.341477 4.557605 11.984463 2.490555 1.484102 2.756559 10.247875 2.899324 1.537682 2.456546 0.000000 3.636054 8.192337 8.186542 1.480239 4.299767 6.450770 6.475861 2.478639 2.470733 3.820925 3.824149 0.000000 3.160473 9.169556 7.487895 2.521596 5.306485 7.446673 5.752983 3.166442 3.821294 4.465504 4.962399 1.554212 0.000000 8.596062 2.604958 13.661132 4.282859 1.404576 1.352131 12.147720 3.768276 3.745636 2.494505 2.469038 5.704195 6.678083 0.000000 2.814965 10.600521 6.053290 3.860408 6.704825 8.861184 4.237739 4.540610 4.976357 5.928068 6.276725 2.544242 1.518316 8.096718 0.000000 9.784472 2.662941 14.281687 5.304244 2.539774 2.414024 12.950332 4.446602 4.933527 3.185557 3.845660 6.652122 7.561882 1.473376 8.963682 0.000000 4.621379 12.723668 3.644052 6.046629 8.772161 11.038201 2.311566 6.474035 7.082779 7.962658 8.473264 4.652171 3.848133 10.154384 2.462285 10.852795 0.000000 4.123790 11.396882 5.012401 4.757356 7.449552 9.726511 3.628206 5.111613 5.900087 6.584337 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4.709392 12.269875 2.782354 2.145868 2.904338 10.418580 3.335346 2.181038 2.755073 1.110935 4.114283 5.004081 2.915939 6.362278 4.351907 8.699806 7.440905 9.030665 6.860544 10.041887 5.208736 8.221034 11.036701 5.235449 6.593810 6.599798 7.179295 4.133441 4.041588 3.095592 2.468254 3.753877 2.549567 0.000000 7.013887 4.203453 12.698026 3.448191 2.111390 2.518271 10.951140 3.886005 2.186597 3.400843 1.102186 4.646186 5.904095 2.605107 7.130882 3.964319 9.269298 8.076420 9.627887 7.637221 10.521828 4.730298 8.903068 11.509729 4.877360 6.086761 6.185395 6.700791 4.923815 4.130001 2.475261 2.535737 4.230436 3.724771 1.786433 0.000000 4.390079 8.514301 7.757678 2.166979 4.602764 6.853345 6.276693 2.696137 2.920786 4.167379 4.323983 1.120064 2.194573 5.978459 2.781069 6.758201 4.375101 3.236955 5.024266 3.733436 5.505728 8.127410 4.790259 6.594159 6.594525 9.181959 7.837747 9.042405 2.924367 2.565659 2.818008 3.260982 4.828324 4.665277 4.838959 5.048782 0.000000 3.016312 8.518303 8.223466 2.100824 4.788899 6.729883 6.334780 3.396522 2.544751 4.573992 3.985843 1.105419 2.168915 6.163659 2.748790 7.248415 4.830533 3.827694 5.004507 3.083767 6.206380 8.504921 4.284858 7.008712 7.419710 9.721540 8.770825 9.827551 3.740027 3.709027 2.902741 2.263107 5.499780 4.761493 4.211302 4.643147 1.788725 0.000000 4.189324 9.105971 7.643047 2.803697 5.260206 7.477859 6.163278 2.895376 4.248730 4.180872 5.224489 2.192327 1.105799 6.573682 2.149512 7.280567 4.042560 2.657493 4.834813 3.431604 5.230630 8.645000 4.626903 6.440879 7.072637 9.655134 8.258660 9.467940 2.192635 3.404546 4.672829 4.628920 4.686127 4.204071 5.306512 6.236283 2.543652 3.088339 0.000000 2.768285 9.039955 8.173821 2.699533 5.357886 7.295884 6.285483 3.507143 3.938746 4.529260 4.881772 2.159024 1.103972 6.674960 2.175499 7.672049 4.590511 3.407172 4.878806 2.780454 6.018253 8.933245 4.168025 6.923993 7.786859 10.103310 9.089543 10.157771 3.168017 4.283775 4.665310 3.934540 5.322473 4.258125 4.678295 5.844701 3.087651 2.496060 1.782641 0.000000 4.988157 11.048265 5.486849 4.665560 7.124328 9.460625 4.483941 4.696057 5.882318 6.158868 7.116660 3.535284 2.738173 8.449037 2.174289 8.993043 2.172467 1.096466 3.439887 3.414081 2.976831 10.412268 3.949517 4.371604 8.526474 11.302358 9.574495 10.909905 4.089154 4.679294 5.933561 6.185759 6.500125 6.428233 7.409323 8.005111 3.162308 4.185910 2.415159 3.695854 0.000000 6.697628 14.195174 2.865545 7.744496 10.269755 12.606510 3.116774 7.845113 8.890675 9.297066 10.205200 6.474872 5.564044 11.593538 4.396996 12.089210 2.205765 3.079331 3.155890 4.887341 1.105190 13.513236 4.438480 2.177320 11.521015 14.340621 12.464031 13.841774 7.192114 7.763604 8.879515 9.040710 9.579329 9.522755 10.468457 11.053902 6.067143 6.853489 5.386112 6.317448 3.150733 0.000000 6.701623 13.752653 2.864487 7.389687 9.837972 12.176407 3.118000 7.546087 8.323479 9.063816 9.728888 6.057736 5.556350 11.161864 4.401086 11.650844 2.206289 3.082523 3.157441 4.890454 1.105148 13.073603 4.441762 2.177435 11.070286 13.897602 12.014325 13.397192 7.105779 7.261777 8.114764 8.460565 9.381304 9.461927 10.148725 10.457149 5.416616 6.343736 5.522376 6.476733 3.156539 1.776161 0.000000 2.870936 13.303149 5.256883 6.724250 9.582896 11.489490 2.892836 7.763051 7.416862 9.064697 8.772747 5.398345 4.761189 10.965678 3.479849 12.020793 3.473448 3.946034 2.196393 2.183254 4.578781 13.308604 1.093171 4.242553 12.059563 14.501894 13.350331 14.508835 7.547764 8.076927 7.728843 6.899573 9.872903 9.005400 8.730842 9.413830 5.651100 4.893376 5.575847 4.870008 5.042392 5.298044 5.302656 0.000000 5.595398 15.369820 2.686585 8.644904 11.486268 13.603591 1.020172 9.394027 9.438012 10.850084 10.892444 7.189986 6.500479 12.890590 4.986299 13.753791 3.293240 4.551854 2.171745 4.273591 3.348407 15.122783 2.905512 2.135881 13.535387 16.190321 14.703197 15.983192 9.044806 9.467473 9.517784 9.105054 11.485544 10.951693 11.023808 11.555116 7.053636 6.926399 7.000919 6.936289 5.460514 4.042573 4.044353 2.862988 0.000000 9.323589 4.839944 12.736010 4.788363 2.951650 4.233043 11.667068 3.546043 4.828806 2.866853 4.368384 5.847707 6.650444 2.920919 7.918036 2.186698 9.474827 8.179190 10.445745 9.080967 10.280882 3.447520 10.298062 11.675786 1.094431 3.952312 2.172898 3.448935 4.051213 3.126931 4.595880 5.922977 2.120632 3.801448 5.072051 4.794307 5.672596 6.656907 6.170830 7.029203 7.491253 10.456193 9.992279 11.184890 12.546861 0.000000 13.157341 3.129839 17.676130 8.753956 5.912204 4.604589 16.413045 7.901853 8.259984 6.572717 7.004199 10.121770 11.012382 4.581783 12.430581 3.475767 14.293079 12.955257 15.115134 13.404259 15.227575 2.188039 14.727068 16.571074 3.953428 1.094641 3.455749 2.181544 8.520376 7.824238 8.202407 9.102621 6.045253 6.939518 7.348084 6.813173 10.210023 10.674093 10.685074 11.061898 12.376892 15.425545 14.982492 15.475885 17.224283 5.046484 0.000000 11.780346 5.690106 14.591041 7.275656 5.279394 5.848340 13.770645 5.971516 7.298536 5.232138 6.719201 8.278459 8.988791 4.776681 10.201000 3.437358 11.533897 10.287537 12.622020 11.435839 12.155379 3.899120 12.606296 13.616394 2.169994 3.447135 1.095104 2.182160 6.295934 5.493623 6.983975 8.381600 4.299938 6.003464 7.375006 6.983968 8.003583 9.120298 8.380243 9.397600 9.470805 12.220866 11.768827 13.538542 14.694735 2.499528 4.352757 0.000000 13.475521 5.062723 16.957971 8.923151 6.397292 5.988401 15.995914 7.772167 8.697925 6.686100 7.751752 10.122629 10.909936 5.387107 12.233206 3.929752 13.781039 12.488107 14.785940 13.381578 14.506484 3.417646 14.628636 15.941304 3.445531 2.170627 2.184122 1.095465 8.214322 7.466785 8.475193 9.699590 5.859758 7.258817 8.272990 7.779310 9.995934 10.855000 10.389697 11.157090 11.742056 14.600944 14.158411 15.497003 16.886789 4.346894 2.507983 2.507292 0.000000 C21H21ClN4OS 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 0 391.7688999999997 AuxInfo=1/0/N:27,28,25,26,13,12,8,9,10,11,18,21,23,15,17,16,20,19,22,24,14,1,7,6,4,5,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,27.1/rA:49ClSO1NNN2NCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s4;s4;s5s8;s5s9;s4;s12;s5s6;s13;s14;;s15s17;s7s17;s1s15;s17;s2s16;s19s20;s3s7s21;s16;s22;s25;s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s21;s21;s23;s7;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4007256 0.0436226 0.0399725 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= 23871 NPrTT= 119965 LenC2= 17116 LenP2D= 51475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.16D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 302 302 303 303 303 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1963.07661418012 -1962.98937281906 0.087241361061 -1963.38449812984 -0.395125310783 -1963.28154837406 0.102949755778 -1963.52935454689 -0.247806172826 -1963.55655515627 -0.027200609387 -1963.55912555945 -0.002570403178 -1963.55978616623 -0.000660606776 -1963.55994749510 -0.000161328873 -1963.55995891465 -0.000011419550 -1963.55993748577 0.000021428884 -1963.55994338407 -0.000005898308 -1963.55994063933 0.000002744749 -1963.55994454797 -0.000003908648 -1963.55994478958 -0.000000241602 -1963.55994479902 -0.000000009441 -1963.55994479950 -0.000000000478 -1963.55994479961 -0.000000000112 -1963.55994479955 0.000000000057 -1963.55994480 19 1.955746279854e+03 -9.822414736925e+03 3.297113591975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 939524096 MDV= 939289327 LenX= 939289327 LenY= 939174642 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= 939523264 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= 590000000 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= 2.48D-14 1.00D-09 XBig12= 7.47D+02 1.23D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 2.83D+02 3.24D+00. 147 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.82D+00 1.25D-01. 147 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 1.27D-03 4.08D-03. 113 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 2.72D-07 6.61D-05. 14 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 3.15D-11 3.11D-07. 3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 6.18D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 718 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.917 -19.744 311.745 17.884 7.582 146.755 677.535 -69.280 679.055 43.253 19.907 247.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7859.400S Sun Jun 4 11:50:44 2017 -100.71159 -88.12019 -18.75556 -14.05722 -14.02322 -14.01392 -13.99709 -10.02268 -9.97852 -9.97459 -9.97334 -9.94674 -9.93731 -9.93679 -9.93594 -9.93451 -9.93267 -9.93173 -9.93027 -9.92965 -9.92810 -9.92427 -9.92414 -9.92394 -9.92383 -9.92201 -9.91804 -9.90941 -9.19060 -7.72027 -7.01622 -7.00276 -7.00233 -5.74351 -5.73843 -5.72999 -0.96981 -0.89722 -0.89670 -0.85657 -0.82717 -0.81840 -0.78542 -0.77132 -0.73121 -0.72599 -0.71156 -0.70537 -0.69370 -0.68136 -0.66104 -0.65039 -0.62475 -0.59351 -0.58822 -0.57753 -0.57013 -0.55338 -0.54357 -0.53564 -0.52885 -0.49710 -0.49645 -0.47979 -0.45093 -0.44416 -0.44090 -0.43907 -0.43050 -0.42385 -0.42190 -0.41757 -0.41642 -0.41617 -0.41035 -0.40061 -0.39591 -0.38915 -0.38381 -0.37625 -0.36994 -0.36446 -0.36365 -0.35511 -0.35149 -0.34925 -0.34097 -0.33350 -0.33189 -0.33029 -0.32044 -0.31601 -0.31068 -0.30689 -0.30485 -0.30244 -0.29736 -0.27718 -0.27092 -0.26734 -0.23782 -0.23677 -0.23102 -0.22312 -0.22028 -0.20582 -0.17954 -0.17316 -0.07436 -0.06351 -0.05956 -0.04622 -0.03879 -0.02664 -0.02483 0.00180 0.03462 0.04913 0.06869 0.07095 0.07312 0.07878 0.08727 0.09005 0.09227 0.09382 0.09767 0.10993 0.11877 0.12006 0.12268 0.12601 0.13106 0.13362 0.13630 0.13993 0.14232 0.14535 0.15241 0.15721 0.16208 0.16420 0.16952 0.17159 0.17696 0.18473 0.18786 0.19238 0.19595 0.19631 0.20070 0.20261 0.20679 0.21239 0.21382 0.22385 0.23007 0.23930 0.24206 0.24829 0.25206 0.25655 0.26228 0.26831 0.27300 0.27960 0.28353 0.28798 0.29205 0.29572 0.30216 0.30813 0.31294 0.31853 0.32778 0.33031 0.33440 0.33672 0.34253 0.34417 0.34760 0.35114 0.35209 0.35470 0.36140 0.36282 0.37064 0.37273 0.37904 0.38098 0.38691 0.38787 0.39158 0.39375 0.39706 0.40142 0.40265 0.41003 0.41620 0.41930 0.42426 0.42874 0.44114 0.44891 0.45585 0.46029 0.46576 0.46923 0.47897 0.48252 0.48473 0.49813 0.50211 0.50742 0.51406 0.51906 0.52027 0.52380 0.53430 0.53774 0.54484 0.55379 0.56354 0.56977 0.58010 0.59691 0.60448 0.60994 0.61232 0.61947 0.63076 0.65713 0.65985 0.67745 0.68955 0.69340 0.70569 0.70906 0.71534 0.72924 0.73509 0.74066 0.76125 0.77484 0.78064 0.79250 0.81335 0.82570 0.83025 0.84813 0.85388 0.85578 0.86328 0.87483 0.89331 0.89737 0.90892 0.91180 0.92885 0.93735 0.94337 0.94919 0.96040 0.97296 0.97615 0.98445 0.98886 0.99561 1.01150 1.04706 1.05259 1.05773 1.07250 1.07761 1.08339 1.08629 1.10033 1.12479 1.12733 1.15022 1.15496 1.16328 1.16572 1.17504 1.18948 1.20981 1.22702 1.25218 1.26465 1.28351 1.30352 1.32093 1.35825 1.37242 1.40451 1.42504 1.45259 1.47430 1.52613 1.56781 1.59944 1.66443 5.08484 5.12602 5.18371 5.87991 5.90740 5.92997 7.42276 8.83938 22.28320 22.29829 22.43170 22.49538 22.50801 22.51832 22.55642 22.57408 22.57551 22.58951 22.59909 22.62053 22.62570 22.66104 22.66603 22.67010 22.68094 22.69250 22.70279 22.77520 22.77960 31.48088 31.49763 31.53883 31.58216 41.53833 191.67627 217.74692 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 S O N N 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 -0.054353 0.352043 -0.207696 -0.075477 -0.149294 -0.430626 -0.430250 -0.343091 -0.371079 -0.415845 -0.379364 -0.347020 -0.588056 0.210413 0.642976 0.353111 0.239525 -0.579878 0.295500 -0.337552 -0.623762 -0.375418 -0.351800 0.099135 -0.327211 -0.262446 -0.252684 -0.224898 0.202026 0.186443 0.185878 0.216977 0.220314 0.233259 0.225049 0.239901 0.191894 0.234206 0.217483 0.248882 0.252160 0.270074 0.269425 0.265512 0.328246 0.240432 0.245013 0.229239 0.232683 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 28 Cl S O N N N N C C C C C C C C C C C C C C C C C C C C C -0.054353 0.352043 -0.207696 -0.075477 -0.149294 -0.430626 -0.102005 0.045378 0.031777 0.037727 0.085586 0.079081 -0.121691 0.210413 0.642976 0.353111 0.239525 -0.327718 0.295500 -0.337552 -0.084263 -0.375418 -0.086288 0.099135 -0.086779 -0.017433 -0.023444 0.007784 0.00000 1.91540439e-01 1.06604878e+00 1.76080295e-01 4.18916705e+02 -1.97437832e+01 3.11744641e+02 1.78836422e+01 7.58203126e+00 1.46755244e+02 -2.0921 -0.0025 -0.0021 -0.0019 4.9480 7.7290 14.3662 16.6165 25.6501 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 13.9805 16.2477 25.6312 37.4100 55.1762 62.6887 80.7454 95.2124 105.3995 108.3694 162.5815 184.0410 201.0617 202.7180 204.3191 244.1216 258.1025 259.7808 265.6779 286.4852 307.6208 327.1288 332.5830 342.1379 380.2722 398.9695 409.7214 421.3385 432.1750 440.6443 470.6098 486.7464 488.9631 495.6424 500.2397 535.3097 548.2195 565.2129 610.0470 631.9665 649.2119 651.1484 666.1084 670.8476 686.9766 690.7779 722.8471 734.7441 736.9595 742.1983 769.9753 786.0007 788.1602 841.7403 848.5945 855.9239 861.3846 864.6301 885.8818 891.6753 943.8982 947.0061 957.5491 971.6482 985.6773 1001.2670 1018.7821 1023.0694 1026.5031 1038.1333 1050.6740 1056.8597 1091.5253 1123.8982 1130.4095 1133.3939 1135.9673 1142.7938 1152.2477 1155.8567 1172.9112 1176.4398 1194.3409 1203.7983 1220.5252 1238.7149 1248.2810 1257.6946 1261.7439 1265.5628 1273.7190 1284.6084 1293.9764 1305.7128 1318.2381 1332.7661 1339.5941 1358.0598 1364.4821 1372.9151 1389.5471 1391.6428 1408.0323 1413.0816 1422.6888 1428.9090 1445.2867 1451.3090 1458.8583 1460.6367 1464.1682 1469.8422 1481.0321 1481.5386 1484.4229 1570.6916 1596.9910 1597.7107 1636.0238 1677.2723 2842.9848 2852.9539 2869.5519 2938.9655 2958.7294 3002.2784 3013.8450 3034.0652 3038.9078 3041.3897 3065.4113 3072.6958 3083.1589 3092.8431 3131.0912 3133.4137 3144.5354 3157.2609 3168.7107 3170.2145 3580.7171 6.8140 8.2504 6.2515 5.8944 5.0388 3.7224 4.5503 9.0128 3.8127 5.4037 4.5656 3.9064 5.6186 3.8768 8.9681 4.4526 3.0067 2.6322 3.2702 3.8793 3.4845 7.1628 3.9166 4.1424 3.4598 4.0345 3.0203 4.1446 3.1187 3.2551 2.9938 5.2181 8.7699 4.3937 1.9965 4.0656 5.0583 7.4550 2.8344 1.7532 2.9873 4.9046 6.5459 6.5821 6.4063 6.6107 3.5210 3.2791 3.3683 3.6368 1.8697 1.3727 2.7331 1.6153 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0.5924 1.2884 1.2077 0.9780 1.1594 0.7465 1.2153 2.2679 0.7558 1.5436 1.8245 1.6453 1.1981 1.8753 1.6550 1.2793 1.5364 1.4985 1.6449 0.8808 2.0635 2.0537 1.7135 1.9840 1.8263 0.9590 0.9357 1.4361 1.5521 1.7347 2.1420 1.2419 1.3662 1.3819 1.7000 1.4675 1.2985 1.3706 2.6818 1.3337 1.6277 2.2674 1.5291 2.0698 1.9101 4.4970 3.8401 1.8376 3.2376 2.7013 3.3591 1.3584 1.5186 1.6239 1.6308 1.4429 1.6476 1.8261 4.4403 9.7088 11.4413 9.9553 12.6076 16.2869 5.1010 5.1323 5.1902 5.4485 5.5109 5.6399 5.6798 5.8982 5.9148 5.9386 6.0913 6.1277 6.1224 6.1455 6.3081 6.2775 6.3450 6.4320 6.4681 6.5164 8.1563 0.2023 0.7143 0.1199 0.2854 0.0810 0.6152 0.6787 2.4280 0.4960 0.2689 3.1159 5.2727 0.9657 5.2040 4.6517 1.6241 0.8511 2.4240 3.8068 2.3032 4.9264 6.5791 2.9454 2.4767 0.9634 1.2044 1.5140 0.4420 3.5691 17.4323 1.4170 3.1717 0.6981 2.8731 15.8210 13.9101 25.7455 7.4610 2.6610 72.8211 48.2214 8.3628 4.8027 9.5635 6.2540 16.8031 0.6521 21.0343 14.4921 0.6747 52.6605 1.1577 11.6201 0.2246 6.5647 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