Gaussian 09 GINC-KIMIK2076 CBGUSER 000203458 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 431.1377999999997 0 1 AuxInfo=1/0/N:11,12,13,14,25,27,26,28,21,23,22,24,17,18,29,30,19,20,15,16,9,10,1,2,7,8,5,6,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:54ClClOOOOO1O1CCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s9;s9;s10;s10;s5s7s9;s6s8s10;s5;s6s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15942.inp" -scrdir="/scratch/" chk=000203458.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203458 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 35 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 9 19 10 20 15 17 16 18 15 16 11 12 15 13 14 16 31 32 33 34 35 36 37 38 39 40 41 42 18 43 44 45 46 21 23 22 24 25 47 26 48 27 49 28 50 29 51 30 52 29 53 30 54 1.7274 1.7274 1.4489 1.3965 1.4489 1.3965 1.3801 1.4564 1.3801 1.4564 1.2067 1.2067 1.5162 1.5219 1.5552 1.5162 1.5219 1.5552 1.0966 1.1042 1.1012 1.0977 1.1003 1.0994 1.0966 1.1042 1.1012 1.0977 1.1003 1.0994 1.525 1.1091 1.1047 1.1091 1.1047 1.4015 1.4024 1.4015 1.4024 1.3953 1.0944 1.3952 1.0944 1.3963 1.0881 1.3963 1.0881 1.3985 1.09 1.3985 1.09 1.3982 1.0919 1.3982 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 15 16 3 3 3 11 11 12 4 4 4 13 13 14 9 9 9 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 5 5 7 6 6 8 5 5 5 18 18 43 6 6 6 17 17 45 3 3 21 4 4 22 19 19 25 20 20 26 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 1 1 25 2 2 26 3 4 5 6 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 19 20 17 18 11 12 15 12 15 15 13 14 16 14 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 7 9 9 8 10 10 18 43 44 43 44 44 17 45 46 45 46 46 21 23 23 22 24 24 25 47 47 26 48 48 27 49 49 28 50 50 29 51 51 30 52 52 29 53 53 30 54 54 25 27 27 26 28 28 119.4069 119.4073 117.9032 117.9031 113.63 101.8187 107.7833 114.9219 107.6005 110.8716 113.6315 101.8209 107.7764 114.9211 107.6005 110.8751 111.6055 111.6212 113.0556 107.4998 107.1285 105.5512 111.2066 111.1313 111.3225 106.5935 108.3533 108.0457 111.6058 111.621 113.0557 107.4986 107.128 105.5526 111.2069 111.1315 111.3222 106.5945 108.3542 108.0437 121.3175 108.6435 130.0067 121.3165 108.6431 130.0082 108.0343 110.1215 102.819 112.1206 112.6334 110.6682 108.0366 110.1219 102.8182 112.1215 112.6305 110.6683 118.8853 118.3659 122.4136 118.8849 118.3662 122.4137 118.7083 119.7759 121.5158 118.7081 119.7754 121.5165 118.6456 120.191 121.1579 118.6457 120.1915 121.1573 118.8811 120.5062 120.6123 118.8812 120.5065 120.6118 118.8808 120.5693 120.5488 118.8806 120.5693 120.549 118.6859 118.8449 122.4693 118.6858 118.8449 122.4693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 9 9 20 20 20 10 10 17 17 15 15 15 18 18 16 16 16 3 3 3 12 12 12 15 15 15 3 3 3 11 11 11 15 15 15 3 3 11 11 12 12 4 4 4 14 14 14 16 16 16 4 4 4 13 13 13 16 16 16 4 4 13 13 14 14 5 5 5 43 43 43 44 44 44 3 3 23 23 3 3 21 21 4 4 24 24 4 4 22 22 19 19 47 47 20 20 48 48 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 52 23 23 53 53 24 24 54 54 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 9 9 9 19 19 10 10 10 20 20 15 15 17 17 17 16 16 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 11 12 15 21 23 13 14 16 22 24 7 9 18 43 44 8 10 17 45 46 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 7 5 7 5 7 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 6 8 6 8 6 8 6 45 46 6 45 46 6 45 46 25 47 25 47 27 49 27 49 26 48 26 48 28 50 28 50 29 51 29 51 30 52 30 52 29 53 29 53 30 54 30 54 1 27 1 27 2 28 2 28 1 25 1 25 2 26 2 26 38.6916 162.8484 -80.4483 93.2517 -93.2328 38.6639 162.822 -80.4722 93.2546 -93.2298 8.4772 -169.6521 100.74 -22.0145 -139.9757 8.4913 -169.6392 100.7173 -22.0399 -140.0009 62.8545 -176.8223 -57.9981 -53.8766 66.4466 -174.7293 -177.9013 -57.5781 61.2461 -72.0508 46.5282 167.0173 51.233 169.812 -69.6989 173.5098 -67.9112 52.5779 -154.5089 27.5776 82.5782 -95.3353 -43.8689 138.2176 62.8511 -176.8272 -58.0013 -53.8836 66.4381 -174.736 -177.9124 -57.5906 61.2353 -72.0573 46.5233 167.0097 51.2295 169.81 -69.7035 173.5085 -67.911 52.5755 -154.4985 27.5867 82.5908 -95.324 -43.8577 138.2275 -94.1414 27.3864 152.9951 27.3838 148.9116 -85.4796 152.994 -85.4782 40.1306 173.144 -6.8585 -0.0959 179.9017 -173.3809 5.7763 -0.1075 179.0497 173.1384 -6.8614 -0.1014 179.8987 -173.3769 5.7802 -0.1036 179.0535 0.3606 -179.4208 -179.6369 0.5817 0.3628 -179.4171 -179.6374 0.5827 0.0389 -179.5861 -179.1099 1.2652 0.0398 -179.5853 -179.1088 1.2661 179.5618 -0.4422 -0.6571 179.339 179.566 -0.4394 -0.6544 179.3402 -179.7661 0.2379 -0.141 179.8629 -179.7719 0.2336 -0.1467 179.8587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 324 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 54 54 54 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= 27966 NPrTT= 140356 LenC2= 24136 LenP2D= 73283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 5.88D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00358 0.00442 0.00468 0.00477 0.00520 0.00553 0.01115 0.01340 0.01653 0.01688 0.01964 0.02018 0.02037 0.02092 0.02098 0.02105 0.02109 0.02113 0.02117 0.02120 0.02123 0.02126 0.02128 0.02130 0.02134 0.02190 0.02221 0.02331 0.02379 0.02657 0.03480 0.03918 0.05023 0.05074 0.05341 0.05417 0.05517 0.05627 0.05641 0.05690 0.05695 0.05863 0.05874 0.05890 0.05910 0.05925 0.06084 0.07384 0.07549 0.08768 0.08788 0.10136 0.11341 0.11559 0.13803 0.14002 0.14578 0.15584 0.15697 0.15807 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16015 0.16020 0.16054 0.16065 0.16125 0.16182 0.16849 0.16899 0.18162 0.18438 0.20532 0.21981 0.22009 0.22221 0.22525 0.22999 0.23959 0.24012 0.24946 0.24972 0.25000 0.25016 0.25051 0.25310 0.26311 0.27088 0.27167 0.28069 0.29948 0.30106 0.30208 0.30453 0.30987 0.31657 0.32693 0.32712 0.32794 0.33162 0.33168 0.33270 0.33462 0.33527 0.33548 0.33586 0.33650 0.33698 0.33764 0.33818 0.33939 0.34058 0.34089 0.34143 0.34477 0.34584 0.34621 0.34805 0.34808 0.35031 0.35063 0.35649 0.36466 0.37546 0.37924 0.39900 0.41306 0.41924 0.42038 0.42125 0.42655 0.45514 0.45566 0.45643 0.45813 0.46016 0.46230 0.46357 0.46794 0.47434 0.48194 0.49221 0.51046 0.62609 0.93892 1.01577 2.26757 RFO step: Lambda=-2.60006639D-07. 1 2 3 0.00135886 0.00000115 0.00000000 0.00000045 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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-0.00027 0.00016 -0.00011 -0.00003 -0.00020 0.00015 -0.00002 0.00009 -0.00002 -0.00002 -0.00013 0.00006 -0.00002 0.00003 -0.00004 -0.00008 0.00003 0.00019 0.00030 -0.00005 0.00003 0.00013 0.00020 3.45825 3.45820 2.81266 2.68793 2.81292 2.68813 2.65553 2.80935 2.65534 2.80928 2.35559 2.35566 2.91590 2.91929 2.93753 2.91573 2.91935 2.93732 2.08583 2.08181 2.08502 2.08416 2.08445 2.08285 2.08583 2.08182 2.08501 2.08416 2.08443 2.08290 2.87908 2.08591 2.08700 2.08588 2.08707 2.67458 2.67451 2.67461 2.67456 2.67051 2.06508 2.67050 2.06506 2.66889 2.06767 2.66894 2.06766 2.66082 2.06728 2.66083 2.06727 2.65990 2.06668 2.65991 2.06673 2.09805 2.09735 2.05686 2.05684 1.96126 1.80320 1.91115 1.95434 1.93812 1.89015 1.96093 1.80313 1.91134 1.95442 1.93882 1.88951 1.90812 1.91653 1.95672 1.90296 1.89112 1.88753 1.89939 1.92339 1.93059 1.89008 1.90976 1.91009 1.90798 1.91694 1.95655 1.90303 1.89134 1.88714 1.89936 1.92344 1.93056 1.89013 1.90962 1.91019 2.15110 1.90743 2.22382 2.15098 1.90768 2.22364 1.90548 1.90648 1.85574 1.95055 1.91981 1.92325 1.90468 1.90641 1.85634 1.95107 1.91982 1.92296 2.09907 2.07633 2.10210 2.09862 2.07682 2.10211 2.08901 2.07823 2.11595 2.08901 2.07815 2.11602 2.09699 2.08799 2.09816 2.09697 2.08808 2.09810 2.07678 2.10273 2.10367 2.07677 2.10271 2.10369 2.06970 2.10317 2.11028 2.06969 2.10309 2.11037 2.07594 2.07571 2.13151 2.07585 2.07578 2.13153 0.79357 2.90335 -1.36889 1.60805 -1.64730 0.80012 2.90978 -1.36315 1.60981 -1.64514 0.01659 3.11733 2.11386 -0.02380 -2.09886 0.01843 3.11794 2.12109 -0.01667 -2.09170 1.02563 3.11269 -1.07184 -0.99483 1.09222 -3.09231 -3.11017 -1.02311 1.07555 -1.10721 0.96291 3.07742 1.00726 3.07737 -1.09130 -3.13313 -1.06301 1.05150 3.10273 -0.08189 0.92675 -2.25786 -1.22586 1.87271 1.02486 3.11217 -1.07269 -0.99535 1.09196 -3.09290 -3.11041 -1.02311 1.07522 -1.10552 0.96467 3.07932 1.00855 3.07874 -1.08980 -3.13135 -1.06116 1.05349 3.09468 -0.09123 0.91851 -2.26739 -1.23423 1.86305 -1.34440 0.76633 2.90848 0.76661 2.87734 -1.26370 2.90876 -1.26370 0.87845 3.04713 -0.09333 0.02099 -3.11948 -3.05225 0.07970 -0.02462 3.10734 3.04784 -0.09320 0.02125 -3.11979 -3.05296 0.07916 -0.02495 3.10717 -0.00211 -3.13851 3.13834 0.00193 -0.00207 -3.13870 3.13896 0.00233 0.00911 -3.12243 -3.12279 0.02886 0.00921 -3.12254 -3.12285 0.02858 3.12013 -0.01358 -0.02665 3.12282 3.12020 -0.01385 -0.02636 3.12278 -3.12365 0.01006 0.00784 3.14155 -3.12379 0.01026 0.00792 -3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000032 0.007116 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.654144e-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 R54 R55 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 9 19 10 20 15 17 16 18 15 16 11 12 15 13 14 16 31 32 33 34 35 36 37 38 39 40 41 42 18 43 44 45 46 21 23 22 24 25 47 26 48 27 49 28 50 29 51 30 52 29 53 30 54 1.83 1.83 1.4884 1.4224 1.4885 1.4225 1.4052 1.4866 1.4051 1.4866 1.2465 1.2465 1.543 1.5449 1.5544 1.5429 1.5449 1.5543 1.1038 1.1017 1.1033 1.1029 1.103 1.1022 1.1038 1.1017 1.1033 1.1029 1.103 1.1022 1.5235 1.1038 1.1044 1.1038 1.1044 1.4153 1.4153 1.4154 1.4153 1.4131 1.0928 1.4131 1.0928 1.4123 1.0942 1.4124 1.0942 1.408 1.094 1.408 1.0939 1.4075 1.0936 1.4075 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 15 16 3 3 3 11 11 12 4 4 4 13 13 14 9 9 9 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 5 5 7 6 6 8 5 5 5 18 18 43 6 6 6 17 17 45 3 3 21 4 4 22 19 19 25 20 20 26 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 1 1 25 2 2 26 3 4 5 6 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 19 20 17 18 11 12 15 12 15 15 13 14 16 14 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 7 9 9 8 10 10 18 43 44 43 44 44 17 45 46 45 46 46 21 23 23 22 24 24 25 47 47 26 48 48 27 49 49 28 50 50 29 51 51 30 52 52 29 53 53 30 54 54 25 27 27 26 28 28 120.2116 120.1689 117.8504 117.8493 112.3562 103.3122 109.5205 111.9782 111.0556 108.2842 112.3351 103.31 109.5347 111.9816 111.0944 108.2472 109.3189 109.8167 112.1151 109.0298 108.3521 108.1474 108.8258 110.2028 110.6105 108.2906 109.426 109.4434 109.3081 109.8404 112.1062 109.0359 108.3681 108.1215 108.8251 110.2062 110.609 108.2943 109.4166 109.4478 123.251 109.2727 127.4271 123.2448 109.2874 127.4176 109.1815 109.2351 106.3234 111.7532 109.9944 110.1965 109.1305 109.2308 106.3611 111.7935 109.991 110.1764 120.2851 118.9498 120.4403 120.26 118.9771 120.4401 119.6907 119.0704 121.2389 119.6912 119.0656 121.2432 120.1506 119.6302 120.217 120.1492 119.6356 120.2131 118.9912 120.4778 120.5304 118.9907 120.477 120.5318 118.5825 120.5074 120.9074 118.5826 120.5021 120.9127 118.9406 118.9296 122.1282 118.9357 118.9339 122.129 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 19 19 19 9 9 20 20 20 10 10 17 17 15 15 15 18 18 16 16 16 3 3 3 12 12 12 15 15 15 3 3 3 11 11 11 15 15 15 3 3 11 11 12 12 4 4 4 14 14 14 16 16 16 4 4 4 13 13 13 16 16 16 4 4 13 13 14 14 5 5 5 43 43 43 44 44 44 3 3 23 23 3 3 21 21 4 4 24 24 4 4 22 22 19 19 47 47 20 20 48 48 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 52 23 23 53 53 24 24 54 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 9 9 9 19 19 10 10 10 20 20 15 15 17 17 17 16 16 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 11 12 15 21 23 13 14 16 22 24 7 9 18 43 44 8 10 17 45 46 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 7 5 7 5 7 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 6 8 6 8 6 8 6 45 46 6 45 46 6 45 46 25 47 25 47 27 49 27 49 26 48 26 48 28 50 28 50 29 51 29 51 30 52 30 52 29 53 29 53 30 54 30 54 1 27 1 27 2 28 2 28 1 25 1 25 2 26 2 45.5066 166.381 -78.4089 92.0402 -94.4744 45.8846 166.7507 -78.0765 92.1628 -94.3311 0.9484 178.5658 121.0901 -1.3879 -120.2824 1.0633 178.657 121.5004 -0.9923 -119.8819 58.6835 178.2603 -61.4884 -57.0679 62.509 -177.2397 -178.2589 -58.682 61.5693 -63.4109 55.1941 176.3485 57.7198 176.3247 -62.5209 -179.5026 -60.8976 60.2568 177.7922 -4.7169 53.1176 -129.3915 -70.2188 107.272 58.6203 178.2123 -61.5587 -57.1169 62.4751 -177.2959 -178.2902 -58.6982 61.5308 -63.3135 55.2975 176.4587 57.7924 176.4034 -62.4354 -179.4045 -60.7935 60.3677 177.2988 -5.2352 52.614 -129.9201 -70.7269 106.7391 -76.9925 43.9487 166.6824 43.9624 164.9036 -72.3627 166.6965 -72.3623 50.3714 174.5877 -5.3412 1.2 -178.7288 -174.8834 4.5736 -1.4083 178.0486 174.6282 -5.3241 1.2178 -178.7345 -174.9248 4.543 -1.4307 178.0372 -0.1197 -179.8289 179.8075 0.0983 -0.1185 -179.8359 179.8327 0.1153 0.5219 -178.8862 -178.9318 1.66 0.5297 -178.8968 -178.9351 1.6384 178.7651 -0.7768 -1.5258 178.9323 178.7708 -0.7929 -1.512 178.9244 -178.9673 0.5747 0.4384 179.9803 -178.9775 0.5862 0.4466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.1377999999997 AuxInfo=1/0/N:11,12,13,14,25,27,26,28,21,23,22,24,17,18,29,30,19,20,15,16,9,10,1,2,7,8,5,6,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:54ClClOOOOO1O1CCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s9;s9;s10;s10;s5s7s9;s6s8s10;s5;s6s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1975630 0.1162556 0.0957732 -18.78080 -18.77543 -18.77542 -10.03992 -10.03992 -9.98625 -9.98625 -9.97653 -9.97643 -9.95619 -9.95619 -9.95455 -9.95455 -9.91202 -9.91201 -9.91127 -9.91126 -9.90868 -9.90868 -9.90322 -9.90322 -9.89044 -9.89043 -9.88832 -9.88832 -9.18358 -9.18357 -7.00872 -7.00872 -6.99560 -6.99560 -6.99492 -6.99492 -1.05341 -1.04699 -0.97608 -0.97319 -0.96655 -0.96237 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-0.00226 -0.00152 -0.00918 0.00391 0.01031 0.00107 -0.00668 -0.01437 0.00854 0.01528 -0.02162 0.00197 0.03802 -0.03778 -0.03389 -0.01053 -0.10409 0.08630 -0.02354 0.00005 0.02105 -0.04089 0.00388 -0.01397 -0.01176 0.02785 -0.01368 -0.03024 0.00724 -0.06568 -0.07945 0.05714 -0.00550 -0.03856 0.01582 -0.03902 -0.04051 0.00321 0.01538 -0.00168 -0.02805 -0.01185 -0.01862 0.03125 0.02812 -0.00681 0.00731 0.04579 0.03860 -0.02112 0.01339 -0.02873 -0.02387 0.00741 0.02529 0.03785 0.01966 -0.31936 -0.10634 0.02551 -0.00710 0.03151 0.09071 -0.19412 0.03364 0.12653 0.00091 0.04276 -0.06276 0.22326 -0.12164 0.11817 -0.09475 -0.18810 -0.30826 0.27976 0.01869 -0.08120 -0.55763 0.12246 0.21539 -0.07085 0.09525 0.06966 -0.56194 0.23308 0.13457 0.28957 0.08958 -0.17932 -0.07028 0.08817 0.08642 0.05542 0.26093 0.22630 0.15984 -0.04210 -0.16880 -0.34202 -0.46743 0.00763 -0.01294 0.17147 -0.65205 0.07096 0.32143 0.30945 -0.22852 0.21504 -0.11549 -0.00446 -0.07243 0.66319 0.50919 0.12094 -0.09204 -0.50374 -0.10157 0.16310 0.17027 -0.06034 0.05219 0.04026 -1.21535 -0.01395 0.06356 -0.98705 0.42094 0.81210 -1.35682 -0.87342 0.20121 -0.31179 0.16380 -0.66700 -0.32750 0.05652 -0.15280 -0.60531 0.58998 -0.43219 -0.77396 0.71949 1.07656 -0.31411 0.03554 -0.05386 0.24715 -0.05132 0.00247 0.46112 -0.10840 -0.19883 -0.14554 0.01995 0.01650 0.15506 0.84628 -0.41332 0.01330 0.50130 0.10949 -0.31502 -0.06413 0.73672 -0.28031 0.05842 0.88019 0.86752 -0.89920 -1.10868 2.12904 -0.32646 1.41774 0.63141 -0.85018 1.09199 0.16632 -0.62443 -0.36886 -0.26741 -0.39170 -0.14967 0.85038 0.82775 0.26113 0.94632 0.03667 0.48967 0.37872 -1.19516 0.62483 -0.17549 1.48394 0.26955 -0.42874 0.47527 0.17790 -0.40828 0.28563 0.18571 -0.95607 0.58718 0.33681 0.18069 0.40872 0.34770 -0.42060 -0.17775 0.01570 0.09640 -0.83887 -0.05846 0.37095 -1.09084 -0.11548 -0.52883 -2.15085 -0.84157 -0.06894 -1.36555 0.61230 -0.05178 0.12335 0.32459 -0.75526 0.14799 -0.16801 0.40330 0.42790 -0.25919 -0.10763 -2.06338 0.48467 -1.26967 1.72767 0.13498 0.39017 -0.02246 -0.28670 0.17811 1.08006 -0.32774 -0.03586 0.99346 -1.82476 1.15061 0.31639 -1.46598 2.25895 2.40253 0.09194 -0.26518 -0.42658 0.39365 -0.32176 -0.30798 0.07651 0.01476 0.04612 -0.07115 -0.18556 0.22237 -0.29829 0.22235 -0.04486 -0.09014 -0.01361 0.00016 -0.00260 -0.03046 -0.09702 0.06310 -0.00358 -0.10805 -0.05644 -0.02815 0.03734 -0.01493 -0.00876 -0.03790 -0.00961 0.00130 -0.02636 -0.01943 -0.10459 0.04383 -0.00481 -0.00291 -0.00186 -0.03676 -0.06201 0.03604 -0.06373 0.04467 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.0195 0.0267 5.5855 5.5856 -204.7069 -178.6667 -181.5894 -4.6857 0.0990 -0.0017 -16.3859 9.6543 6.7316 -4.6857 0.0990 -0.0017 1.6786 1.6925 489.9436 0.5643 0.8589 135.4706 0.6987 1.4305 96.8163 14.7781 -4750.4184 -2334.6789 -8807.0468 325.7175 -9.1318 286.0520 -18.2558 -7.3318 -15.1888 -1115.1280 -2289.3367 -1940.1205 -6.7738 -4.0736 26.8542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.1377999999997 AuxInfo=1/0/N:11,12,13,14,25,27,26,28,21,23,22,24,17,18,29,30,19,20,15,16,9,10,1,2,7,8,5,6,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:54ClClOOOOO1O1CCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s9;s9;s10;s10;s5s7s9;s6s8s10;s5;s6s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1586466 0.1127453 0.0914392 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= 336 336 336 337 337 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 27966 NPrTT= 140356 LenC2= 23786 LenP2D= 71304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 6.71D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 338 338 338 338 338 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2221.72107776904 -2221.74830727927 -0.027229510230 -2222.13318724214 -0.384879962867 -2221.90356173140 0.229625510738 -2222.30722739875 -0.403665667349 -2222.32901998089 -0.021792582138 -2222.33000474371 -0.000984762817 -2222.33012199523 -0.000117251524 -2222.33014025205 -0.000018256824 -2222.33068612748 -0.000545875425 -2222.33069252143 -0.000006393952 -2222.33068950439 0.000003017045 -2222.33069425879 -0.000004754400 -2222.33069444669 -0.000000187902 -2222.33069445324 -0.000000006557 -2222.33069445413 -0.000000000881 -2222.33069445439 -0.000000000267 -2222.33069445423 0.000000000165 -2222.33069445 18 2.215432825519e+03 -1.243962155394e+04 4.396513720312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420514 IEndB= 420514 NGot= 402653184 MDV= 402382171 LenX= 402382171 LenY= 402249234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.65451237e-03 1.04994823e-02 2.19748928e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 17 17 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012169963 -0.022683799 -0.039520353 -0.012449855 0.022288048 -0.039658890 -0.014147851 -0.000678312 -0.005688573 0.014108789 0.000592069 -0.005790744 -0.002424298 0.017127030 0.003181641 0.002438809 -0.017114661 0.003311131 -0.000730981 -0.059952691 -0.018227323 0.000574399 0.059758410 -0.018812036 -0.005052801 -0.006945525 0.012486207 0.005159948 0.007106329 0.012383772 0.015440701 0.008455377 -0.001374930 -0.001443043 0.011045618 0.013143356 -0.015426640 -0.008458190 -0.001181632 0.001530028 -0.010911280 0.013241790 -0.005380047 0.057383470 0.011947071 0.005477446 -0.057276922 0.012480770 -0.003462724 0.001209390 0.014913408 0.003575938 -0.001062291 0.014919646 -0.003441756 0.000699758 0.000399514 0.003460784 -0.000699156 0.000340527 -0.004532623 -0.005941924 0.003890326 0.004568549 0.005993824 0.003809654 -0.000964575 0.000329809 -0.000040681 0.000957938 -0.000322265 -0.000030876 0.000723535 -0.006189593 -0.000268707 -0.000723843 0.006192698 -0.000347741 0.000600231 0.005361847 -0.007431149 -0.000643208 -0.005441525 -0.007356378 -0.007528200 0.011231766 0.019885892 0.007659751 -0.011041397 0.019944827 -0.004538068 0.003929842 -0.002542503 -0.003547160 -0.000663089 0.000721198 -0.001603418 -0.001812993 -0.000089384 0.001625700 0.001909426 -0.004973011 -0.000333457 -0.003810102 -0.000146798 0.000870896 0.000976473 0.000660701 0.004513092 -0.003959379 -0.002543428 0.003537894 0.000658866 0.000687585 0.001583892 0.001834537 -0.000086200 -0.001663604 -0.001957442 -0.004940096 0.000336064 0.003805062 -0.000189399 -0.000863626 -0.000967327 0.000676801 0.002879460 0.002641630 0.002498738 0.004610544 -0.003620684 0.002116614 -0.002859244 -0.002612373 0.002539019 -0.004595867 0.003645780 0.002103580 -0.000289395 0.002009497 -0.003635718 0.000244607 -0.002057678 -0.003596316 -0.001196223 0.003441698 0.000260122 0.001205577 -0.003432986 0.000291845 0.000478894 -0.002823760 -0.000930166 -0.000486831 0.002819531 -0.000949473 0.000126825 -0.000336751 -0.001239335 -0.000130916 0.000326308 -0.001243898 0.059952691 0.012288084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2222.37035233837 -2222.37038853991 -0.000036201538 -2222.37038865341 -0.000000113506 -2222.37038880161 -0.000000148200 -2222.37038884051 -0.000000038891 -2222.37038884765 -0.000000007143 -2222.37038884816 -0.000000000514 -2222.37038884816 -0.000000000001 -2222.37038885 8 2.213530301441e+03 -1.214521861464e+04 4.250262783797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420514 IEndB= 420514 NGot= 402653184 MDV= 402382171 LenX= 402382171 LenY= 402249234 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703515 -100.703455 -18.825100 -18.825096 -18.782205 -18.782198 -18.781665 -18.781637 -10.045127 -10.045123 -9.995753 -9.995727 -9.981084 -9.980984 -9.967631 -9.967603 -9.967023 -9.966990 -9.922840 -9.922805 -9.922170 -9.922124 -9.918282 -9.918280 -9.913804 -9.913791 -9.901555 -9.901497 -9.900292 -9.900199 -9.182497 -9.182436 -7.008118 -7.008059 -6.994662 -6.994599 -6.994239 -6.994180 -1.029973 -1.024456 -0.961738 -0.959117 -0.950430 -0.946543 -0.809749 -0.808803 -0.767060 -0.764864 -0.749962 -0.738777 -0.718161 -0.692465 -0.692119 -0.661743 -0.660173 -0.639268 -0.639056 -0.636727 -0.589458 -0.572913 -0.567415 -0.565590 -0.552593 -0.541522 -0.521564 -0.516604 -0.493784 -0.482948 -0.460124 -0.448741 -0.446291 -0.437473 -0.435785 -0.431290 -0.430665 -0.427022 -0.426493 -0.415772 -0.415608 -0.404896 -0.404826 -0.402130 -0.397050 -0.389671 -0.388696 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1.175008 1.182991 1.199304 1.240349 1.243923 1.280025 1.283038 1.300759 1.303515 1.339508 1.344118 1.352474 1.354368 1.381377 1.390602 1.412440 1.480634 1.486664 1.642132 1.686254 1.745564 1.769082 1.779381 1.785400 5.883409 5.891541 5.904904 5.909189 5.911726 5.917895 8.798818 8.817239 22.265282 22.279826 22.393266 22.398057 22.456574 22.496584 22.505213 22.565669 22.572144 22.578978 22.589974 22.597973 22.616595 22.623279 22.627980 22.628831 22.643440 22.646438 22.679834 22.680654 22.768764 22.770453 41.479546 41.487085 41.542873 41.554292 41.572455 41.575245 217.701415 217.718153 137.016911 137.016912 29.115636 29.115636 29.116713 29.116709 29.116542 29.116549 15.956103 15.956125 15.960281 15.960331 15.958760 15.957084 15.956518 15.956563 15.956896 15.956904 15.954840 15.954839 15.954794 15.954814 15.954413 15.954425 15.954137 15.954155 15.955287 15.955290 15.955220 15.955219 21.398149 21.398150 20.479316 20.479314 20.497369 20.497374 20.497565 20.497563 2.452652 2.507357 2.551111 2.522544 2.722945 2.824446 1.909895 1.922843 1.971580 2.125454 1.945291 1.840192 1.730530 1.618110 1.621830 2.026475 2.015342 1.427036 1.450151 1.738327 1.634644 1.635863 1.486115 1.540801 1.831959 1.666328 1.509289 1.579720 1.417604 1.576303 1.429055 1.581399 1.540920 1.802542 1.623823 1.699935 1.633253 1.489033 1.469889 1.597239 1.283292 1.433112 1.370641 1.553759 1.413609 1.244934 1.275919 1.463226 1.366368 1.391098 1.341091 1.362472 1.276564 1.377954 1.297942 1.198776 1.350480 1.688842 1.676639 1.325406 1.554099 1.357446 1.430216 1.970000 1.994132 1.748994 1.736167 2.414746 2.055379 2.088649 2.371499 2.376739 2.342161 2.292698 2.376166 1.339080 1.245637 2.339002 2.318404 1.780899 1.761685 2.279462 2.307480 1.360658 1.643104 1.456545 1.652718 2.649980 2.662751 2.307687 2.480707 1.797750 2.000615 1.736596 1.546625 1.676475 1.533280 1.359349 1.166877 1.217330 1.450100 1.250033 1.181001 1.675981 1.388893 1.313919 1.903756 1.376669 1.117639 1.597713 1.189821 1.370977 1.485279 1.275892 1.375097 1.804549 1.410916 1.431491 1.610221 1.732503 1.450267 1.244148 1.377896 1.376524 1.530994 1.283966 1.390276 1.293235 1.339494 1.358171 1.366224 1.803746 1.838312 1.315265 1.354453 1.539545 1.782682 2.003433 1.470815 1.456955 1.839448 1.920011 1.718572 1.893779 1.964673 1.365749 1.658261 1.549411 1.644627 1.793011 1.562682 1.463332 1.509465 1.814999 1.503701 1.922070 1.533114 1.818879 1.986294 1.851884 1.729547 2.021806 2.040944 1.649463 2.386011 1.876062 1.652762 1.989765 2.125248 2.049983 2.270857 2.226332 1.843725 1.930981 2.052752 1.925793 2.042352 1.847565 1.934922 2.018515 1.996060 2.233300 1.840378 1.902208 2.217172 2.489989 2.325843 2.219774 2.592008 2.064326 2.177647 2.378754 1.981989 2.027563 2.087848 2.027033 2.150368 1.944078 2.090925 2.373258 2.663696 2.355563 3.155757 2.465914 2.585232 2.363575 2.717226 2.511558 2.260443 2.721871 2.089384 2.519946 2.381518 2.284330 2.571170 2.648648 2.703816 2.534363 2.728562 2.594596 2.686913 2.558960 2.847903 2.817290 2.903266 2.714308 2.750463 2.768273 2.786049 2.769098 2.912814 2.771183 2.732824 2.988474 2.951139 2.944298 2.862910 2.829290 2.942870 3.048956 3.012471 2.872795 2.943764 2.959689 2.992742 3.031782 2.993878 2.971024 2.940667 3.005931 2.968511 2.806171 2.941768 2.744715 2.701979 2.706118 2.915889 3.080022 2.962543 2.952808 3.166691 2.728636 2.699643 2.845513 2.937477 2.761377 2.788745 2.857060 3.001944 2.743779 2.848915 2.841243 2.937713 2.926027 3.228695 3.043857 3.302205 2.893350 3.346936 2.815005 2.980789 3.087081 4.972529 5.087658 5.346222 5.452801 5.381721 5.421066 16.517623 16.517641 16.515707 16.575338 16.580727 16.514920 34.860162 34.860006 57.406662 57.404500 57.405664 57.403568 57.406201 57.404660 57.403717 57.408301 57.383199 57.408752 57.404774 57.403579 57.388833 57.388930 57.397019 57.397605 57.389284 57.388363 57.396304 57.396456 57.383637 57.383859 105.851811 105.848611 105.840468 105.837963 105.841233 105.841046 561.912403 561.930338 2.213530301441D+03 PT32430.500S Mon Nov 6 15:29:17 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74381 1.22406 0.97426 1.01003 1.08427 0.92808 1.80053 1.79902 1.78959 0.22768 0.22725 0.22791 0.89291 0.88024 0.76124 0.93163 0.85915 0.66167 0.74381 1.22406 0.97426 1.01003 1.08427 0.92808 1.80047 1.79918 1.78949 0.22769 0.22724 0.22792 0.89214 0.88222 0.76003 0.93008 0.86250 0.65986 1.13226 0.85943 0.93511 0.91764 1.13267 1.27492 1.05331 0.37887 0.40066 0.21704 1.13226 0.85943 0.93511 0.91763 1.13325 1.27829 1.04936 0.37923 0.40358 0.21378 1.13234 0.85930 0.94634 0.89124 1.21239 1.20103 1.03205 0.42055 0.38306 0.17870 1.13234 0.85930 0.94634 0.89124 1.21373 1.20030 1.03144 0.42208 0.38254 0.17770 1.13242 0.85919 0.96841 0.85521 1.06117 1.08880 1.27376 0.37474 0.18680 0.42330 1.13242 0.85919 0.96841 0.85520 1.05998 1.08935 1.27440 0.37442 0.18760 0.42278 1.17446 0.81375 0.74879 0.49041 0.86347 0.86551 0.79153 0.01026 0.00886 0.00458 1.17446 0.81375 0.74880 0.49039 0.86492 0.86598 0.78959 0.01025 0.00976 0.00371 1.17416 0.81418 0.72375 0.71629 0.89006 0.92039 0.93459 0.12861 0.21978 0.20699 1.17419 0.81423 0.72585 0.70266 0.90604 0.89992 0.92655 0.18862 0.19433 0.20258 1.17416 0.81418 0.72374 0.71630 0.88965 0.92000 0.93539 0.12796 0.21910 0.20831 1.17419 0.81423 0.72586 0.70265 0.90562 0.90042 0.92649 0.18830 0.19491 0.20230 1.17461 0.81369 0.81255 0.23961 0.73475 0.90513 0.81643 0.15516 0.05198 0.04871 1.17461 0.81369 0.81256 0.23960 0.73411 0.90615 0.81603 0.15559 0.05198 0.04829 1.17438 0.81412 0.74980 0.61789 0.86326 0.89717 0.84371 0.06720 0.14919 0.13154 1.17438 0.81412 0.74980 0.61788 0.86442 0.89471 0.84503 0.06785 0.14791 0.13218 1.17439 0.81391 0.77140 0.32094 0.81351 0.91816 0.82376 0.17644 -0.12700 -0.01166 1.17439 0.81391 0.77139 0.32098 0.81317 0.91963 0.82262 0.17510 -0.12805 -0.00921 1.17436 0.81399 0.75602 0.53690 0.77329 0.91690 0.94309 0.22291 0.06631 0.09862 1.17436 0.81399 0.75602 0.53688 0.77399 0.91742 0.94187 0.22266 0.06822 0.09694 1.17435 0.81402 0.75430 0.52738 0.78647 0.94459 0.90425 0.22222 0.19892 0.04142 1.17435 0.81402 0.75430 0.52738 0.78703 0.94455 0.90373 0.22151 0.19906 0.04196 1.17434 0.81405 0.75112 0.51819 0.79047 0.94619 0.89749 0.21336 0.17649 -0.06505 1.17434 0.81405 0.75112 0.51818 0.79100 0.94599 0.89716 0.21228 0.17542 -0.06292 1.17435 0.81404 0.75378 0.50948 0.78632 0.90613 0.93837 0.20251 -0.06020 0.15088 1.17435 0.81404 0.75378 0.50949 0.78698 0.90654 0.93730 0.20197 -0.05844 0.14968 1.17437 0.81397 0.75365 0.60881 0.84149 0.92578 0.83123 0.24123 -0.00274 -0.02934 1.17437 0.81397 0.75365 0.60882 0.84133 0.92724 0.82993 0.24020 -0.00226 -0.02881 0.51216 0.26470 0.50437 0.23258 0.50849 0.23729 0.51139 0.26115 0.50913 0.25037 0.50865 0.25499 0.51216 0.26469 0.50437 0.23259 0.50849 0.23730 0.51139 0.26116 0.50912 0.25037 0.50864 0.25499 0.50153 0.24303 0.51198 0.25806 0.50154 0.24302 0.51197 0.25808 0.50586 0.20347 0.50585 0.20345 0.51510 0.23059 0.51510 0.23059 0.51471 0.23200 0.51471 0.23201 0.51170 0.21947 0.51170 0.21948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl Cl O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.023319 -0.023310 -0.301908 -0.301914 -0.256999 -0.257004 -0.223806 -0.223765 0.228394 0.228381 -0.728797 -0.734991 -0.728795 -0.734965 0.247369 0.247376 -0.308259 -0.308267 0.326154 0.326057 -0.302386 -0.302349 -0.367923 -0.367898 -0.216657 -0.216635 -0.175661 -0.175684 -0.158446 -0.158440 0.223135 0.263050 0.254216 0.227454 0.240502 0.236368 0.223152 0.263036 0.254216 0.227441 0.240506 0.236366 0.255439 0.229961 0.255446 0.229949 0.290678 0.290693 0.254311 0.254304 0.253290 0.253287 0.268827 0.268821 0.00000 -18.78220 -18.78166 -18.78164 -10.04513 -10.04512 -9.99575 -9.99573 -9.98108 -9.98098 -9.96763 -9.96760 -9.96702 -9.96699 -9.92284 -9.92281 -9.92217 -9.92212 -9.91828 -9.91828 -9.91380 -9.91379 -9.90156 -9.90150 -9.90029 -9.90020 -9.18250 -9.18244 -7.00812 -7.00806 -6.99466 -6.99460 -6.99424 -6.99418 -1.02997 -1.02446 -0.96174 -0.95912 -0.95043 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0.17639 0.18206 0.18406 0.18638 0.19006 0.19444 0.19702 0.19725 0.20200 0.20298 0.21510 0.21759 0.22187 0.22423 0.22871 0.22930 0.23800 0.24381 0.24931 0.25575 0.26284 0.26457 0.26905 0.27685 0.28117 0.28799 0.29130 0.29237 0.29905 0.30495 0.31460 0.31659 0.32271 0.32330 0.33083 0.33397 0.34102 0.34708 0.34956 0.35159 0.35706 0.35996 0.36413 0.36638 0.36713 0.37066 0.38030 0.38432 0.38500 0.39310 0.39425 0.39814 0.39826 0.40570 0.41263 0.42008 0.42074 0.42998 0.43594 0.43802 0.44545 0.44860 0.45887 0.46734 0.47532 0.47686 0.47814 0.49199 0.49592 0.50685 0.51107 0.51884 0.52675 0.53042 0.53311 0.53620 0.55344 0.57213 0.58242 0.58979 0.59897 0.59972 0.60351 0.61568 0.62740 0.62953 0.63621 0.64076 0.64776 0.65629 0.66462 0.67142 0.67672 0.69016 0.70439 0.70444 0.71208 0.71437 0.72380 0.72521 0.75304 0.76064 0.77220 0.78222 0.78914 0.80421 0.82791 0.84741 0.85052 0.86131 0.87174 0.87923 0.88781 0.88964 0.90146 0.91301 0.92418 0.92813 0.92939 0.93429 0.94726 0.96743 0.96899 0.97944 0.98698 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106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70352 -100.70345 -18.82510 -18.82510 -18.78220 -18.78220 -18.78166 -18.78164 -10.04513 -10.04512 -9.99575 -9.99573 -9.98108 -9.98098 -9.96763 -9.96760 -9.96702 -9.96699 -9.92284 -9.92281 -9.92217 -9.92212 -9.91828 -9.91828 -9.91380 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2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22403 0.97455 1.01046 1.08593 0.93113 1.79997 1.79681 1.79078 0.22808 0.22781 0.22833 0.88172 0.84730 0.76987 0.93973 0.85222 0.74147 0.74383 1.22403 0.97455 1.01046 1.08592 0.93120 1.79987 1.79692 1.79078 0.22808 0.22780 0.22834 0.88048 0.84861 0.76978 0.93755 0.85420 0.74185 1.13233 0.85939 0.93927 0.92367 1.12873 1.23904 1.06085 0.39011 0.37977 0.25031 1.13233 0.85939 0.93934 0.92371 1.13009 1.24211 1.05622 0.39058 0.38231 0.24719 1.13240 0.85928 0.94823 0.90534 1.17598 1.18878 1.05181 0.38031 0.39727 0.24096 1.13240 0.85928 0.94826 0.90524 1.17698 1.18762 1.05201 0.38120 0.39649 0.24069 1.13253 0.85914 0.97576 0.86139 1.09555 1.06195 1.22186 0.37666 0.22485 0.42476 1.13253 0.85914 0.97578 0.86130 1.09412 1.06307 1.22214 0.37563 0.22578 0.42505 1.17454 0.81376 0.74638 0.52027 0.85520 0.85514 0.77400 0.02792 0.02468 0.02262 1.17454 0.81376 0.74640 0.52013 0.85718 0.85609 0.77109 0.02774 0.02567 0.02191 1.17421 0.81426 0.72487 0.71220 0.87764 0.91483 0.93123 0.14297 0.21576 0.19017 1.17423 0.81422 0.72712 0.70440 0.90473 0.88704 0.92304 0.18246 0.18170 0.20100 1.17421 0.81426 0.72485 0.71221 0.87710 0.91433 0.93232 0.14206 0.21498 0.19183 1.17423 0.81422 0.72712 0.70441 0.90427 0.88780 0.92274 0.18208 0.18268 0.20043 1.17470 0.81380 0.80994 0.26575 0.73648 0.87344 0.80597 0.13291 0.05196 0.07274 1.17470 0.81380 0.80995 0.26565 0.73639 0.87485 0.80478 0.13308 0.05210 0.07265 1.17439 0.81414 0.74818 0.62321 0.89315 0.89879 0.80298 0.06697 0.15669 0.09901 1.17439 0.81414 0.74819 0.62308 0.89410 0.89495 0.80589 0.06723 0.15514 0.10001 1.17445 0.81398 0.76978 0.33961 0.80535 0.89287 0.83030 0.17542 -0.10386 -0.00473 1.17445 0.81398 0.76975 0.33953 0.80534 0.89387 0.82932 0.17317 -0.10475 -0.00096 1.17439 0.81404 0.75557 0.55342 0.77661 0.90663 0.93334 0.22334 0.05257 0.12870 1.17439 0.81404 0.75557 0.55343 0.77835 0.90714 0.93104 0.22295 0.05393 0.12792 1.17439 0.81405 0.75490 0.53950 0.78322 0.94289 0.88960 0.21896 0.18526 0.04443 1.17439 0.81405 0.75488 0.53967 0.78427 0.94322 0.88825 0.21729 0.18535 0.04565 1.17438 0.81409 0.75253 0.52820 0.78776 0.94866 0.88095 0.20607 0.16995 -0.05773 1.17438 0.81409 0.75252 0.52814 0.78879 0.94882 0.87980 0.20309 0.16938 -0.05416 1.17438 0.81408 0.75478 0.52077 0.78885 0.89760 0.92995 0.21195 -0.07875 0.16490 1.17438 0.81408 0.75479 0.52088 0.79045 0.89803 0.92792 0.21129 -0.07871 0.16459 1.17451 0.81398 0.75067 0.65136 0.82710 0.88962 0.81431 0.21973 -0.02924 -0.00638 1.17451 0.81398 0.75069 0.65160 0.82702 0.89090 0.81312 0.21707 -0.02963 -0.00367 0.50893 0.26993 0.50604 0.24167 0.50836 0.25051 0.50807 0.25608 0.50783 0.24856 0.50780 0.26613 0.50894 0.27021 0.50601 0.24156 0.50841 0.25048 0.50804 0.25590 0.50783 0.24842 0.50781 0.26632 0.50337 0.23745 0.51115 0.26281 0.50337 0.23736 0.51114 0.26283 0.50609 0.19950 0.50609 0.19957 0.51171 0.23990 0.51172 0.23999 0.51146 0.23426 0.51146 0.23418 0.50996 0.22461 0.50991 0.22467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl Cl O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.074022 -0.074245 -0.303461 -0.303257 -0.280350 -0.280173 -0.234443 -0.234537 0.185493 0.185475 -0.698155 -0.699951 -0.698155 -0.699971 0.262312 0.262048 -0.277501 -0.277124 0.306840 0.306304 -0.318607 -0.318749 -0.347200 -0.347022 -0.204854 -0.204858 -0.178511 -0.177707 -0.105642 -0.105587 0.221139 0.252285 0.241126 0.235855 0.243605 0.226076 0.220848 0.252425 0.241110 0.236059 0.243753 0.225872 0.259186 0.226045 0.259272 0.226032 0.294417 0.294337 0.248391 0.248291 0.254277 0.254360 0.265428 0.265418 0.00000 5.47856676e-03 1.46032699e-02 2.26983242e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0139 0.0371 5.7693 5.7695 -209.8293 -179.4319 -180.7276 -10.4048 0.1747 0.0091 -19.8330 10.5643 9.2687 -10.4048 0.1747 0.0091 1.8339 1.4950 490.2253 0.6836 0.9486 124.7424 0.8970 1.5908 110.2039 1.4653 -5851.0429 -2878.3010 -8412.0619 239.0283 -17.4139 237.1149 -16.3233 -13.8502 -11.5901 -1343.3406 -2421.1635 -2040.4013 -7.7983 -7.2930 -59.0305 0 -2222.3703888 9.184E-9 2.208E-5 -14.7453602,7.8543345,6.8910257,-7.7357049,0.1298891,0.0067721 C01 [X(C22H24Cl2O6)] 0.0054786 0.0146033 2.2698324 @ 0.000003066 -0.000009343 -0.000018118 -0.000003171 0.000008156 -0.000017948 -0.000040443 -0.000105849 0.000040288 0.000035534 0.000115869 0.000048315 0.000010619 -0.000005388 -0.000014770 -0.000010410 -0.000003345 -0.000000219 -0.000022256 -0.000041395 -0.000029590 0.000030199 0.000028664 -0.000025174 0.000011102 0.000063232 -0.000034477 -0.000000928 -0.000073071 -0.000026527 0.000002806 0.000028483 -0.000004934 0.000001113 -0.000017296 -0.000007628 -0.000006618 -0.000022479 0.000002860 0.000001021 0.000011243 -0.000009810 -0.000009784 0.000045801 0.000041814 -0.000004798 -0.000019728 0.000003422 0.000001813 0.000007747 0.000024959 0.000007895 -0.000002222 0.000041609 0.000021915 0.000050321 -0.000048678 -0.000017337 -0.000046880 -0.000048077 -0.000034320 0.000009178 0.000025449 0.000045273 -0.000017947 0.000028172 0.000010753 -0.000010655 -0.000009823 -0.000017853 0.000011106 -0.000016343 0.000003364 -0.000018988 -0.000005889 -0.000000241 0.000019430 -0.000004484 0.000006411 -0.000008046 0.000007082 -0.000004976 0.000006682 0.000002738 -0.000006487 0.000002842 0.000011264 0.000002967 -0.000005304 0.000012248 -0.000002701 0.000001124 0.000008970 0.000000978 -0.000009491 0.000011212 -0.000003633 -0.000004824 0.000006691 0.000003433 0.000003135 -0.000005121 0.000002023 -0.000007476 0.000003440 0.000001197 0.000005892 0.000003802 -0.000001868 -0.000004917 0.000008425 0.000002246 0.000006484 0.000010272 0.000008786 0.000004361 0.000002247 -0.000002167 -0.000001201 -0.000006024 -0.000000570 0.000008943 0.000001700 -0.000002004 -0.000004579 0.000003637 -0.000006916 -0.000001280 0.000003525 -0.000002723 -0.000015602 -0.000008799 -0.000006398 0.000006953 -0.000001116 0.000006040 0.000010419 -0.000011590 0.000007210 0.000000250 0.000005095 -0.000016784 -0.000000449 0.000007467 0.000000311 0.000001372 -0.000006099 0.000000353 0.000000919 -0.000006174 -0.000000305 -0.000005500 0.000003834 -0.000000874 0.000004443 0.000003002 -0.000013194 0.000007034 -0.000003348 0.000011333 -0.000006828 -0.000002777 431.1377999999997 AuxInfo=1/0/N:11,12,13,14,25,27,26,28,21,23,22,24,17,18,29,30,19,20,15,16,9,10,1,2,7,8,5,6,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:54ClClOOOOO1O1CCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s9;s9;s10;s10;s5s7s9;s6s8s10;s5;s6s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000203458 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H24Cl2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 431.1377999999997 0 1 AuxInfo=1/0/N:11,12,13,14,25,27,26,28,21,23,22,24,17,18,29,30,19,20,15,16,9,10,1,2,7,8,5,6,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:54ClClOOOOO1O1CCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s9;s9;s10;s10;s5s7s9;s6s8s10;s5;s6s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17363.inp" -scrdir="/scratch/" chk=000203458-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000203458 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 35 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000304 0.000076 0.081237 0.023550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.532115e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3459.0552768332 364 840 364 119 119 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 54 54 54 1.00e+00 60 F C22H24Cl2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.1377999999997 AuxInfo=1/0/N:11,12,13,14,25,27,26,28,21,23,22,24,17,18,29,30,19,20,15,16,9,10,1,2,7,8,5,6,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:54ClClOOOOO1O1CCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s9;s9;s10;s10;s5s7s9;s6s8s10;s5;s6s17;s3;s4;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1586466 0.1127453 0.0914392 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= 27966 NPrTT= 140356 LenC2= 23786 LenP2D= 71304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 6.71D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 335 337 338 338 338 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2221.77604478677 -2221.69595024486 0.080094541907 -2222.10157989494 -0.405629650077 -2222.01571959074 0.085860304200 -2222.32775693061 -0.312037339875 -2222.36893794772 -0.041181017107 -2222.37015637182 -0.001218424100 -2222.37035082416 -0.000194452340 -2222.37038546595 -0.000034641793 -2222.37025336307 0.000132102877 -2222.37025784884 -0.000004485769 -2222.37025597209 0.000001876758 -2222.37026033332 -0.000004361239 -2222.37026079399 -0.000000460670 -2222.37026080991 -0.000000015916 -2222.37026081087 -0.000000000956 -2222.37026081113 -0.000000000266 -2222.37026081119 -0.000000000054 -2222.37026081 18 2.213530788003e+03 -1.214521942456e+04 4.250263098908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421114 IEndB= 421114 NGot= 402653184 MDV= 402381571 LenX= 402381571 LenY= 402248634 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652276 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= 750000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.92D-14 1.00D-09 XBig12= 4.98D+02 9.20D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.92D-14 1.00D-09 XBig12= 2.10D+02 3.05D+00. 162 vectors produced by pass 2 Test12= 2.92D-14 1.00D-09 XBig12= 9.05D-01 1.31D-01. 162 vectors produced by pass 3 Test12= 2.92D-14 1.00D-09 XBig12= 9.25D-04 2.72D-03. 110 vectors produced by pass 4 Test12= 2.92D-14 1.00D-09 XBig12= 1.87D-07 3.17D-05. 11 vectors produced by pass 5 Test12= 2.92D-14 1.00D-09 XBig12= 1.89D-11 2.38D-07. 3 vectors produced by pass 6 Test12= 2.92D-14 1.00D-09 XBig12= 5.07D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 772 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.811 -0.463 208.050 0.191 31.733 253.660 561.983 -0.866 334.003 0.313 60.550 543.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20743.300S Mon Nov 6 16:57:01 2017 -100.70352 -100.70346 -18.82510 -18.82509 -18.78220 -18.78220 -18.78165 -18.78162 -10.04512 -10.04511 -9.99575 -9.99572 -9.98108 -9.98098 -9.96762 -9.96760 -9.96701 -9.96698 -9.92283 -9.92280 -9.92218 -9.92213 -9.91829 -9.91829 -9.91379 -9.91378 -9.90155 -9.90149 -9.90031 -9.90021 -9.18250 -9.18244 -7.00812 -7.00806 -6.99466 -6.99460 -6.99424 -6.99418 -1.02997 -1.02445 -0.96174 -0.95912 -0.95043 -0.94654 -0.80975 -0.80880 -0.76706 -0.76486 -0.74996 -0.73878 -0.71816 -0.69246 -0.69212 -0.66174 -0.66017 -0.63927 -0.63906 -0.63673 -0.58946 -0.57291 -0.56741 -0.56559 -0.55259 -0.54152 -0.52156 -0.51661 -0.49378 -0.48294 -0.46013 -0.44874 -0.44629 -0.43747 -0.43578 -0.43129 -0.43066 -0.42702 -0.42649 -0.41577 -0.41560 -0.40489 -0.40482 -0.40212 -0.39705 -0.38967 -0.38869 -0.38356 -0.37586 -0.36425 -0.36336 -0.35772 -0.35432 -0.34987 -0.34935 -0.34784 -0.34616 -0.33959 -0.33944 -0.33140 -0.32994 -0.32779 -0.32743 -0.32158 -0.31091 -0.30841 -0.30640 -0.28643 -0.27694 -0.27465 -0.27047 -0.26898 -0.26867 -0.24877 -0.24860 -0.24026 -0.23839 -0.23272 -0.23253 -0.21409 -0.21350 -0.06592 -0.06564 -0.05504 -0.04795 -0.04608 -0.04544 -0.01620 -0.01508 0.01410 0.03348 0.04478 0.05526 0.06554 0.08027 0.08221 0.08397 0.09068 0.09233 0.09902 0.09980 0.10928 0.11154 0.11521 0.11868 0.12200 0.12388 0.13255 0.13617 0.13775 0.14030 0.14643 0.15058 0.15747 0.15878 0.16083 0.16474 0.16633 0.16863 0.17639 0.18204 0.18407 0.18639 0.19007 0.19445 0.19702 0.19724 0.20198 0.20298 0.21513 0.21754 0.22187 0.22425 0.22874 0.22935 0.23809 0.24384 0.24926 0.25581 0.26283 0.26450 0.26905 0.27686 0.28121 0.28804 0.29129 0.29238 0.29908 0.30494 0.31461 0.31658 0.32268 0.32337 0.33083 0.33410 0.34104 0.34710 0.34960 0.35162 0.35708 0.35997 0.36416 0.36640 0.36712 0.37067 0.38030 0.38438 0.38498 0.39317 0.39423 0.39813 0.39826 0.40573 0.41263 0.42006 0.42076 0.43009 0.43593 0.43812 0.44549 0.44867 0.45891 0.46736 0.47537 0.47691 0.47817 0.49202 0.49597 0.50687 0.51106 0.51888 0.52677 0.53041 0.53318 0.53612 0.55345 0.57209 0.58227 0.58979 0.59892 0.59969 0.60348 0.61570 0.62734 0.62953 0.63625 0.64076 0.64772 0.65631 0.66461 0.67143 0.67670 0.69015 0.70437 0.70441 0.71209 0.71440 0.72382 0.72524 0.75303 0.76062 0.77220 0.78221 0.78915 0.80418 0.82792 0.84751 0.85056 0.86125 0.87176 0.87923 0.88783 0.88961 0.90145 0.91303 0.92418 0.92811 0.92942 0.93429 0.94726 0.96744 0.96900 0.97942 0.98700 1.00094 1.00707 1.01584 1.01611 1.02809 1.04158 1.05401 1.06980 1.07370 1.08016 1.08319 1.08532 1.09131 1.10206 1.11418 1.11604 1.13165 1.15217 1.15582 1.16405 1.17499 1.18300 1.19933 1.24032 1.24393 1.28001 1.28303 1.30075 1.30352 1.33951 1.34408 1.35242 1.35439 1.38143 1.39064 1.41247 1.48067 1.48668 1.64213 1.68623 1.74565 1.76914 1.77940 1.78541 5.88336 5.89149 5.90487 5.90920 5.91173 5.91785 8.79879 8.81722 22.26529 22.27983 22.39327 22.39806 22.45658 22.49659 22.50522 22.56567 22.57215 22.57898 22.58997 22.59797 22.61660 22.62328 22.62797 22.62882 22.64344 22.64644 22.67983 22.68065 22.76877 22.77046 41.47955 41.48709 41.54288 41.55430 41.57246 41.57524 217.70141 217.71815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl Cl O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.074082 -0.074278 -0.303631 -0.303411 -0.280269 -0.280114 -0.234471 -0.234598 0.185391 0.185316 -0.698075 -0.699940 -0.698048 -0.699930 0.262333 0.262161 -0.277417 -0.277001 0.307396 0.306844 -0.318969 -0.319073 -0.347038 -0.346872 -0.205027 -0.205008 -0.178429 -0.177632 -0.105573 -0.105575 0.221145 0.252266 0.241070 0.235848 0.243588 0.226069 0.220859 0.252404 0.241052 0.236045 0.243729 0.225859 0.259193 0.226031 0.259254 0.226015 0.294306 0.294227 0.248362 0.248260 0.254289 0.254368 0.265394 0.265387 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 29 30 Cl Cl O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.074082 -0.074278 -0.303631 -0.303411 -0.280269 -0.280114 -0.234471 -0.234598 0.185391 0.185316 0.016406 0.005566 0.016266 0.005703 0.262333 0.262161 0.207808 0.208269 0.307396 0.306844 -0.024663 -0.024846 -0.098677 -0.098612 0.049261 0.049360 0.086965 0.087755 -0.105573 -0.105575 0.00000 -2.27007904e+00 1.82515681e-02 1.32616231e-03 3.24810999e+02 -4.62558016e-01 2.08050043e+02 1.90534560e-01 3.17325621e+01 2.53659586e+02 -11.4697 -7.5973 -4.2326 -0.0021 -0.0015 -0.0011 8.0443 17.4343 18.8069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.2607 17.4075 17.8520 24.8867 28.6607 38.7873 48.5373 60.7151 64.2891 70.4503 75.1402 85.3888 103.1702 143.9827 152.5276 160.5312 171.2440 194.4711 199.3529 210.0420 229.7770 244.0784 245.4709 248.8455 250.6386 265.1073 276.7021 288.3832 289.2972 313.7051 317.4646 322.3389 322.9259 330.6657 342.6852 347.6644 411.5662 412.0327 412.8667 416.7522 417.8849 427.0811 454.4049 460.1846 481.4888 542.4805 546.3457 569.1023 571.6065 622.2225 622.5783 624.5921 624.8388 700.2350 700.5082 707.7507 709.5897 731.7663 738.4410 752.0684 782.6841 820.6735 821.6725 834.9451 839.8327 845.4500 847.5089 871.3860 874.5509 921.9382 922.3875 940.1790 940.6618 946.9089 949.5707 965.9151 967.1587 992.3995 994.4654 994.6406 1008.9581 1009.4037 1021.5682 1048.5262 1063.6629 1064.1551 1076.0165 1095.2255 1095.3595 1118.7899 1150.2775 1150.9016 1163.8825 1164.5181 1187.0864 1187.8408 1196.6465 1197.2762 1215.2170 1216.0709 1227.4873 1255.1807 1279.1769 1279.6125 1348.6985 1358.1640 1359.5318 1359.5680 1375.1353 1375.6909 1387.7697 1388.1720 1393.7570 1394.5473 1449.8043 1452.8324 1453.9233 1454.3303 1459.8599 1461.2951 1462.4468 1463.9296 1470.5798 1471.2503 1483.4450 1484.0107 1582.5402 1582.7247 1586.0233 1587.1799 1646.0795 1647.8704 2999.9141 3000.0994 3004.6615 3004.6879 3018.1997 3026.5954 3092.0706 3096.5335 3096.9384 3099.6737 3108.1619 3108.3031 3114.7577 3114.7968 3120.1103 3120.2396 3155.7410 3156.0344 3159.5935 3159.6603 3175.7690 3176.1728 3185.9691 3186.0388 4.5585 10.6348 5.3355 5.7841 5.8994 5.4471 5.5891 6.8583 5.8863 7.6617 6.8737 8.1210 5.4046 4.5333 5.6032 5.6050 5.2277 1.2283 1.5840 2.0901 3.4713 1.1754 2.0979 2.3896 1.1920 4.9589 5.6519 4.1781 3.9566 3.8846 2.9524 3.5497 4.4466 3.7303 3.7997 4.2877 4.7342 5.1344 5.5220 3.4452 3.2799 6.4433 3.5876 3.8184 2.7716 3.6340 3.3142 3.7213 3.9231 6.3128 6.9923 5.4015 5.6232 5.2887 5.2134 5.0060 5.1873 4.4720 4.2286 3.8959 5.7819 1.2827 1.2537 3.7225 1.9107 1.8394 2.8760 3.2054 3.4299 2.1142 2.1320 1.6252 1.6097 1.3898 1.3766 1.3391 1.3367 2.4304 4.2102 4.1040 1.3214 1.3208 2.5468 4.8452 2.5006 2.4809 4.1037 1.3126 1.3103 2.8241 2.1899 2.1243 1.4617 1.5248 2.6014 2.7742 3.8110 3.7862 2.7532 2.8424 1.1384 1.1100 1.2531 1.2529 1.2742 1.4530 5.9704 5.9566 1.2006 1.2008 3.3722 3.4171 1.2319 1.2293 1.0830 1.0741 1.0568 1.0578 1.2921 1.6354 1.6367 1.2942 1.0571 1.0567 1.0586 1.0601 8.0966 8.0884 6.4176 6.3708 11.1441 10.9490 1.0357 1.0357 1.0346 1.0346 1.0557 1.0597 1.1077 1.1008 1.1008 1.1063 1.1006 1.1006 1.0999 1.0999 1.1003 1.1003 1.0886 1.0886 1.0903 1.0903 1.0973 1.0972 1.0962 1.0962 0.0000 0.0019 0.0010 0.0021 0.0029 0.0048 0.0078 0.0149 0.0143 0.0224 0.0229 0.0349 0.0339 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