Gaussian 09 GINC-KIMIK2019 CBGUSER 000199353 EM64L-G09RevD.01 2-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 353.71589999999975 0 1 AuxInfo=1/0/N:11,27,22,25,26,19,20,23,24,14,15,12,13,17,18,10,5,9,6,16,8,7,21,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:53ClONCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s3;s9;s3;s7;s7;s8;s8;s10;s12;s13;s14;s15;s1s17s18;s19s20;s16;s16;s23;s24;s25s26;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1805.inp" -scrdir="/scratch/" chk=000199353.chk nprocshared=4 mem=7GB #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 000199353 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 24 24 25 25 26 26 27 21 4 39 6 9 11 5 7 8 6 28 29 30 31 12 13 14 15 10 32 33 16 34 35 36 37 38 17 40 18 41 19 42 20 43 23 24 21 44 21 45 22 46 22 47 48 25 49 26 50 27 51 27 52 53 1.7281 1.4513 0.9797 1.499 1.5005 1.4935 1.5421 1.5228 1.5263 1.5385 1.1059 1.1103 1.1159 1.1106 1.4025 1.4033 1.4036 1.4001 1.5413 1.1125 1.1106 1.5029 1.1106 1.1095 1.1013 1.1021 1.1 1.3972 1.0946 1.397 1.0902 1.3962 1.0928 1.399 1.0889 1.4036 1.4036 1.3959 1.0894 1.3965 1.0892 1.3991 1.0889 1.3977 1.0887 1.0885 1.3972 1.0881 1.3973 1.0879 1.3986 1.0887 1.3985 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 9 2 2 2 5 5 7 4 4 4 6 6 28 3 3 3 5 5 30 4 4 12 4 4 14 3 3 3 10 10 32 9 9 9 16 16 34 3 3 3 36 36 37 7 7 17 7 7 18 8 8 19 8 8 20 10 10 23 12 12 21 13 13 21 14 14 22 15 15 22 1 1 17 19 19 20 16 16 25 16 16 26 23 23 27 24 24 27 25 25 26 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 39 9 11 11 5 7 8 7 8 8 6 28 29 28 29 29 5 30 31 30 31 31 12 13 13 14 15 15 10 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 17 40 40 18 41 41 19 42 42 20 43 43 23 24 24 21 44 44 21 45 45 22 46 46 22 47 47 17 18 18 20 48 48 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 110.0788 111.443 111.0067 110.3185 108.152 104.9329 107.717 111.8561 113.26 110.4653 111.4753 110.3277 110.0054 110.0929 109.2308 105.5345 108.6751 109.4112 113.4466 108.86 110.1829 106.1638 120.3434 119.7018 119.9533 118.2477 122.2162 119.5272 108.9872 108.795 113.3591 108.9647 110.1675 106.4589 110.4403 109.293 110.2041 111.0877 110.8823 104.7902 109.1852 108.9574 114.857 106.9079 108.1888 108.4545 120.3448 119.4978 120.1566 120.2946 120.1976 119.5051 120.2977 119.257 120.4452 120.0747 120.7007 119.2246 120.2294 120.2708 119.4988 118.6291 120.6534 120.7174 118.6576 120.6844 120.6574 120.0352 119.9228 120.0417 120.2478 119.7727 119.9794 118.9816 118.8994 122.119 119.8153 120.0686 120.116 120.1391 119.9439 119.917 120.1318 120.0115 119.8566 120.2347 119.8362 119.9292 120.2394 119.8294 119.9313 119.756 120.1213 120.1227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 2 2 2 7 7 7 8 8 8 2 2 5 5 8 8 2 2 5 5 7 7 4 4 4 28 28 28 29 29 29 4 4 13 13 4 4 12 12 4 4 15 15 4 4 14 14 3 3 3 32 32 32 33 33 33 9 9 34 34 35 35 7 7 40 40 7 7 41 41 8 8 42 42 8 8 43 43 10 10 24 24 10 10 23 23 12 12 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 49 49 16 16 50 50 23 23 51 51 24 24 52 52 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 5 7 8 5 30 31 5 30 31 10 32 33 10 32 33 36 37 38 36 37 38 6 28 29 6 28 29 6 28 29 12 13 12 13 12 13 14 15 14 15 14 15 3 30 31 3 30 31 3 30 31 17 40 17 40 18 41 18 41 19 42 19 42 20 43 20 43 16 34 35 16 34 35 16 34 35 23 24 23 24 23 24 21 44 21 44 21 45 21 45 22 46 22 46 22 47 22 47 25 49 25 49 26 50 26 50 1 18 1 18 1 17 1 17 20 48 20 48 19 48 19 48 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 53 -58.4018 -177.9335 64.3512 -154.5998 -35.8563 82.4739 82.003 -159.2536 -40.9234 76.7185 -164.5867 -46.358 -159.4935 -40.7987 77.4299 -57.5252 -173.9558 64.1729 178.4348 62.0041 -59.8671 -54.0251 -176.6704 67.3009 61.0427 -61.6025 -177.6312 -173.3336 64.0211 -52.0076 8.5051 -171.9408 -108.5194 71.0347 124.3349 -56.111 33.9465 -147.1403 153.5045 -27.5823 -80.1307 98.7826 163.0663 43.9767 -72.0628 -74.1538 166.7565 50.717 41.2906 -77.7991 166.1615 179.2075 -1.1329 -0.3455 179.3141 -179.122 1.4825 0.4339 -178.9616 179.4747 -0.3998 0.5313 -179.3432 -179.3794 0.7358 -0.4796 179.6356 175.7372 53.2382 -61.4089 57.1487 -65.3503 -179.9974 -59.2983 178.2027 63.5555 -89.7743 89.8482 31.6673 -148.7102 147.7683 -32.6091 0.0005 179.8798 -179.6568 0.2225 -0.1741 -179.9261 179.2256 -0.5264 -0.2514 179.9669 179.6216 -0.1601 0.1499 -179.8536 -179.9636 0.0329 179.8109 -0.2309 0.1854 -179.8564 -179.8075 0.2439 -0.1822 179.8692 -179.7821 0.2658 0.3387 -179.6134 179.8687 -0.1792 -0.3792 179.5729 -0.082 -179.9592 179.6994 -0.1777 0.1329 -179.99 -179.8636 0.0135 -0.0829 179.8865 179.9589 -0.0718 0.0765 -179.8964 -179.9748 0.0523 -0.0241 179.939 -179.9934 -0.0303 0.0273 -179.9358 -179.9998 0.037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 318 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 53 53 53 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= 119960 LenC2= 19229 LenP2D= 57984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.23D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00172 0.00247 0.00284 0.00396 0.00448 0.00518 0.00546 0.00679 0.00897 0.01403 0.01456 0.01516 0.01906 0.02037 0.02046 0.02056 0.02079 0.02086 0.02088 0.02092 0.02093 0.02104 0.02105 0.02109 0.02110 0.02113 0.02113 0.02116 0.02117 0.02119 0.02121 0.02127 0.02131 0.02134 0.02136 0.02142 0.02145 0.03620 0.04166 0.04205 0.04587 0.04763 0.05212 0.05376 0.05416 0.05527 0.06843 0.07268 0.07987 0.08364 0.09087 0.09179 0.09345 0.09643 0.12243 0.12720 0.12762 0.12822 0.15434 0.15938 0.15984 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16013 0.16037 0.16048 0.16067 0.16349 0.17498 0.17877 0.19131 0.19493 0.20412 0.21945 0.21991 0.22000 0.22005 0.22009 0.22021 0.22315 0.22966 0.23469 0.23600 0.23836 0.24384 0.24919 0.25005 0.25887 0.26212 0.28002 0.28519 0.28804 0.29131 0.31336 0.32124 0.32278 0.32283 0.32366 0.32519 0.32573 0.32607 0.32615 0.32775 0.33082 0.33147 0.33467 0.33479 0.33629 0.33710 0.34337 0.34454 0.34506 0.34811 0.34892 0.34939 0.34948 0.34963 0.34964 0.34976 0.35012 0.35049 0.35082 0.35243 0.35736 0.39627 0.41614 0.41623 0.41683 0.41779 0.42072 0.42501 0.45174 0.45373 0.45413 0.45542 0.45785 0.45850 0.45871 0.46047 0.46083 0.46203 0.46993 0.50533 0.51677 RFO step: Lambda=-2.53036212D-08. 1 2 3 0.00155777 0.00000110 0.00000000 0.00000057 0.00000002 0.00000002 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 A42 A43 A44 A45 A46 A47 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2.06844 2.68172 2.68239 2.65787 2.06739 2.66189 2.06702 2.67578 2.07076 2.66756 2.07099 2.07058 2.67096 2.07401 2.67053 2.07413 2.67264 2.07147 2.67286 2.07143 2.07090 1.87594 1.96853 1.96116 1.96133 1.89655 1.84337 1.88545 1.93105 1.97252 1.92945 1.97574 1.89991 1.91023 1.92170 1.87956 1.87398 1.95312 1.89801 1.94280 1.88104 1.92036 1.86518 2.12116 2.08553 2.07642 2.05612 2.15709 2.06985 1.96371 1.88605 1.95901 1.88670 1.90501 1.85892 1.94825 1.87727 1.90804 1.93798 1.91945 1.87069 1.92324 1.91433 1.97721 1.87723 1.88018 1.88857 2.10785 2.07729 2.09800 2.11245 2.09460 2.07595 2.11001 2.07470 2.09847 2.10462 2.10397 2.07459 2.10862 2.10902 2.06489 2.07451 2.10640 2.10227 2.07026 2.10957 2.10332 2.09638 2.09222 2.09458 2.10047 2.08833 2.09439 2.08119 2.07716 2.12483 2.08504 2.09951 2.09863 2.11142 2.08160 2.09015 2.11139 2.08232 2.08945 2.09657 2.09261 2.09399 2.09659 2.09285 2.09374 2.08552 2.09888 2.09878 -1.25923 2.95164 0.88671 -2.72246 -0.64648 1.40381 1.32199 -2.88522 -0.83493 1.34033 -2.86122 -0.81659 -2.70420 -0.62257 1.42206 -1.02144 -3.08486 1.08626 3.01923 0.95581 -1.15626 -0.97933 -3.12247 1.11734 1.03694 -1.10620 3.13361 -3.07190 1.06814 -0.97523 0.13282 -3.02128 -1.91640 1.21268 2.16812 -0.98599 0.94218 -2.18215 3.04111 -0.08322 -1.06687 2.09199 2.94626 0.86027 -1.16743 -1.20591 2.99129 0.96359 0.83218 -1.25380 3.00168 3.12426 -0.02661 -0.00489 3.12743 -3.12002 0.04235 0.00939 -3.11143 -3.12398 0.01735 0.00124 -3.14061 3.12484 -0.01320 0.00064 -3.13741 3.10717 0.97718 -1.04844 1.02592 -1.10408 -3.12970 -0.98933 -3.11932 1.13824 -1.60488 1.49733 0.48976 -2.69121 2.55733 -0.62364 -0.00331 3.13889 -3.13552 0.00668 -0.00551 -3.13812 3.11553 -0.01708 -0.00230 -3.14072 3.13955 0.00114 -0.00145 3.14100 3.13665 -0.00408 3.10430 -0.04496 0.00112 3.13504 -3.10433 0.04647 -0.00116 -3.13354 -3.13990 0.00737 0.00108 -3.13483 -3.13893 -0.00301 -0.00629 3.12963 0.00147 -3.13901 3.13988 -0.00060 0.00039 3.14087 3.14112 -0.00158 -0.00120 3.13576 -3.13509 0.00188 0.00128 -3.13657 3.13363 -0.00423 0.00129 3.13841 -3.13567 0.00145 -0.00133 -3.13845 3.13652 -0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.008324 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.992965e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 24 24 25 25 26 26 27 21 4 39 6 9 11 5 7 8 6 28 29 30 31 12 13 14 15 10 32 33 16 34 35 36 37 38 17 40 18 41 19 42 20 43 23 24 21 44 21 45 22 46 22 47 48 25 49 26 50 27 51 27 52 53 1.8276 1.4917 0.9908 1.4856 1.4847 1.4791 1.5558 1.5395 1.5454 1.5426 1.1066 1.1076 1.1038 1.1177 1.4147 1.4175 1.4215 1.4166 1.5543 1.1064 1.1192 1.5209 1.1053 1.1065 1.1042 1.1043 1.1195 1.4141 1.0926 1.4113 1.0963 1.4091 1.0955 1.4154 1.0946 1.4191 1.4194 1.4065 1.094 1.4086 1.0938 1.416 1.0958 1.4116 1.0959 1.0957 1.4134 1.0975 1.4132 1.0976 1.4143 1.0962 1.4144 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 6 9 2 2 2 5 5 7 4 4 4 6 6 28 3 3 3 5 5 30 4 4 12 4 4 14 3 3 3 10 10 32 9 9 9 16 16 34 3 3 3 36 36 37 7 7 17 7 7 18 8 8 19 8 8 20 10 10 23 12 12 21 13 13 21 14 14 22 15 15 22 1 1 17 19 19 20 16 16 25 16 16 26 23 23 27 24 24 27 25 25 26 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 39 9 11 11 5 7 8 7 8 8 6 28 29 28 29 29 5 30 31 30 31 31 12 13 13 14 15 15 10 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 17 40 40 18 41 41 19 42 42 20 43 43 23 24 24 21 44 44 21 45 45 22 46 46 22 47 47 17 18 18 20 48 48 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 107.4764 112.784 112.3641 112.3674 108.665 105.614 108.0288 110.6366 113.0148 110.5579 113.1954 108.8503 109.4454 110.1177 107.6832 107.3831 111.9063 108.7404 111.3133 107.7656 110.0371 106.8756 121.531 119.4962 118.9687 117.8072 123.5923 118.5933 112.5101 108.0591 112.2438 108.1018 109.1529 106.5083 111.6255 107.5556 109.3251 111.0363 109.9719 107.1915 110.1917 109.6831 113.2837 107.5649 107.7257 108.2053 120.772 119.0211 120.2047 121.035 120.0143 118.9402 120.8951 118.871 120.2339 120.5855 120.5487 118.8655 120.8131 120.8423 118.3073 118.8614 120.6864 120.4522 118.6184 120.8682 120.5114 120.1137 119.8743 120.0118 120.3489 119.6513 119.9998 119.2442 119.0132 121.7418 119.4635 120.2939 120.2426 120.9769 119.2664 119.7552 120.9751 119.3066 119.7162 120.1244 119.8976 119.9774 120.1254 119.9108 119.9635 119.4908 120.2572 120.2515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 2 2 2 7 7 7 8 8 8 2 2 5 5 8 8 2 2 5 5 7 7 4 4 4 28 28 28 29 29 29 4 4 13 13 4 4 12 12 4 4 15 15 4 4 14 14 3 3 3 32 32 32 33 33 33 9 9 34 34 35 35 7 7 40 40 7 7 41 41 8 8 42 42 8 8 43 43 10 10 24 24 10 10 23 23 12 12 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 49 49 16 16 50 50 23 23 51 51 24 24 52 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 5 7 8 5 30 31 5 30 31 10 32 33 10 32 33 36 37 38 36 37 38 6 28 29 6 28 29 6 28 29 12 13 12 13 12 13 14 15 14 15 14 15 3 30 31 3 30 31 3 30 31 17 40 17 40 18 41 18 41 19 42 19 42 20 43 20 43 16 34 35 16 34 35 16 34 35 23 24 23 24 23 24 21 44 21 44 21 45 21 45 22 46 22 46 22 47 22 47 25 49 25 49 26 50 26 50 1 18 1 18 1 17 1 17 20 48 20 48 19 48 19 48 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 -72.1571 169.1142 50.7942 -156.0081 -37.0801 80.3985 75.7388 -165.3332 -47.8547 76.7849 -163.9478 -46.8016 -154.9637 -35.6964 81.4498 -58.5319 -176.7648 62.2265 172.9962 54.7633 -66.2454 -56.1007 -178.9 64.0144 59.4172 -63.3822 179.5323 -175.996 61.2046 -55.8809 7.6891 -173.045 -109.7193 69.5467 124.3059 -56.4282 54.0003 -125.007 174.2599 -4.7474 -61.1104 119.8823 168.7213 49.2184 -66.9699 -69.1846 171.3125 55.1241 47.606 -71.8968 171.9148 178.9887 -1.5496 -0.2809 179.1807 -178.7436 2.4519 0.5412 -178.2632 -178.9927 0.989 0.0656 -179.9528 179.0418 -0.7492 0.0418 -179.7492 178.0013 55.9672 -60.1022 58.7589 -63.2752 -179.3447 -56.7087 -178.7428 65.1877 -91.8343 85.9079 28.1729 -154.085 146.643 -35.6148 -0.1931 179.8426 -179.6484 0.3873 -0.3172 -179.8017 178.4999 -0.9847 -0.1311 -179.9504 179.8875 0.0682 -0.0842 179.9653 179.7103 -0.2402 177.8613 -2.584 0.0631 179.6178 -177.8627 2.6649 -0.0652 -179.5376 -179.8981 0.4275 0.0663 -179.608 -179.8503 -0.1752 -0.3639 179.3112 0.0877 -179.8499 179.9068 -0.0307 0.0189 179.9565 179.9692 -0.0932 -0.0693 179.6649 -179.6218 0.1124 0.0735 -179.7122 179.5437 -0.2419 0.0753 179.8191 -179.6586 0.0852 -0.0774 -179.8212 179.7081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.71589999999975 AuxInfo=1/0/N:11,27,22,25,26,19,20,23,24,14,15,12,13,17,18,10,5,9,6,16,8,7,21,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:53ClONCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s3;s9;s3;s7;s7;s8;s8;s10;s12;s13;s14;s15;s1s17s18;s19s20;s16;s16;s23;s24;s25s26;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2096314 0.0808129 0.0664977 -9.91671 -9.91465 -9.91343 -9.91322 -9.91246 -9.91041 -9.90973 -9.90698 -9.90666 -9.90610 -9.90594 -9.90532 -9.90492 -9.90365 -9.90127 -9.89896 -9.89883 -9.89841 -9.89741 -9.89631 -9.89623 -9.89157 -9.18211 -7.00730 -6.99405 -6.99349 -0.95241 -0.83082 -0.82561 -0.79013 -0.78109 -0.77269 -0.72596 -0.71034 -0.68912 -0.68358 -0.68004 -0.67455 -0.66751 -0.64922 -0.61697 -0.59176 -0.57197 -0.56169 -0.54640 -0.54475 -0.54337 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.2637 2.4918 0.5471 2.5648 -161.9779 -173.1209 -160.3150 -12.2766 -0.2668 6.7765 3.1600 -7.9829 4.8229 -12.2766 -0.2668 6.7765 105.9620 139.1319 -34.9144 62.8899 98.1212 -22.7608 -9.5556 32.8676 -33.1083 15.3213 -14079.4699 -5369.4520 -1806.1563 -1152.5018 236.1694 -1123.0300 550.6560 389.4095 418.0677 -3256.4009 -2741.5289 -1161.9070 228.8218 128.6807 -365.7422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.71589999999975 AuxInfo=1/0/N:11,27,22,25,26,19,20,23,24,14,15,12,13,17,18,10,5,9,6,16,8,7,21,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:53ClONCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s3;s9;s3;s7;s7;s8;s8;s10;s12;s13;s14;s15;s1s17s18;s19s20;s16;s16;s23;s24;s25s26;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2042889 0.0785491 0.0637929 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= 300 301 302 302 303 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 119960 LenC2= 19038 LenP2D= 57308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.52D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 300 301 302 302 303 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1518.16396146448 -1518.31225513892 -0.148293674441 -1518.59893569600 -0.286680557080 -1518.60477811637 -0.005842420367 -1518.62892865428 -0.024150537914 -1518.63037861593 -0.001449961652 -1518.63044984017 -0.000071224230 -1518.63047127349 -0.000021433320 -1518.63046049342 0.000010780062 -1518.63047276629 -0.000012272864 -1518.63046992861 0.000002837680 -1518.63047336001 -0.000003431403 -1518.63047343151 -0.000000071504 -1518.63047343237 -0.000000000860 -1518.63047343250 -0.000000000121 -1518.63047343247 0.000000000025 -1518.63047343 16 1.512865227516e+03 -8.399735073771e+03 2.945489996149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. 1.03737791e-01 9.80357657e-01 2.15245058e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011274999 -0.043044264 0.012295007 0.010630913 -0.009810193 -0.016088457 0.007272830 -0.016606362 0.009728765 -0.002885728 0.004392357 0.001115104 -0.001072446 0.000615781 0.004281790 0.004142544 0.009289665 -0.003864518 0.002190274 0.006147587 -0.000877095 0.006305626 -0.003376544 0.004521531 -0.008474399 0.012122599 0.001024186 -0.004064466 0.004663421 -0.003670684 -0.003215441 0.013389938 -0.007017264 0.007091125 0.000772105 -0.008700975 -0.001334802 0.004303870 0.002966087 0.001495570 -0.005813109 -0.008226870 0.000821365 0.002117592 0.006516502 -0.010157336 0.003198586 -0.003725248 0.002333195 -0.002421542 -0.003536417 -0.003664998 0.002887441 0.005432005 -0.003469344 -0.001562142 -0.008129307 -0.003778084 0.005966480 0.006927356 0.005524334 0.019312059 -0.006097308 -0.009163118 0.006050779 -0.001862836 -0.000064070 0.002928136 0.002255636 -0.001322836 -0.003001292 -0.000359242 0.007899116 0.007093035 0.003175598 0.002736037 -0.009939217 -0.004463263 0.009416356 -0.001933256 -0.002387315 -0.000214333 -0.001884354 0.000162557 0.001479719 -0.002638778 -0.001968863 -0.002565001 0.003457798 0.007506758 0.001555327 -0.001496938 0.003513549 -0.003413830 -0.000304935 -0.002330955 -0.000782265 -0.004094721 -0.000023732 0.001421000 -0.002640919 0.004579208 0.002452275 -0.002179813 0.001824891 -0.002054018 -0.000067364 0.001043055 0.001770720 0.000616662 0.000837629 0.001819375 -0.009979846 0.001874684 0.001039212 0.009156929 -0.001627315 -0.001427293 0.000563569 0.001642902 -0.001990864 0.002416543 0.001573443 0.000840595 -0.000647292 -0.000185835 0.002057374 0.001092985 0.003454850 0.000784413 -0.003073972 -0.001054654 -0.001983717 -0.001375659 0.002395406 -0.002202390 -0.000436511 -0.004231135 -0.002011826 0.003145867 0.003264018 -0.004118616 0.002759164 -0.000922987 -0.002275796 0.005169670 0.002114560 -0.005001476 -0.003322533 -0.001594254 0.003875219 0.003379769 0.000899067 0.001551827 -0.004336723 -0.002451531 0.005477146 -0.001022109 -0.001528082 0.043044264 0.006206240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1518.64497482770 -1518.64500592266 -0.000031094960 -1518.64500598632 -0.000000063656 -1518.64500603204 -0.000000045716 -1518.64500605152 -0.000000019481 -1518.64500605322 -0.000000001705 -1518.64500605330 -0.000000000077 -1518.64500605336 -0.000000000063 -1518.64500605 8 1.511743608641e+03 -8.333532743835e+03 2.913018736348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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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-0.032482 -0.011518 0.041621 0.072360 0.076698 0.077886 0.083634 0.091832 0.093181 0.096377 0.100008 0.104157 0.111153 0.119501 0.122663 0.126412 0.128081 0.133007 0.134717 0.135658 0.141638 0.143230 0.145317 0.147065 0.153799 0.157688 0.160206 0.162653 0.163858 0.169334 0.175256 0.179625 0.182076 0.186650 0.191663 0.194728 0.199970 0.207483 0.210200 0.222070 0.224514 0.228285 0.230568 0.237509 0.241270 0.247894 0.254660 0.254822 0.263601 0.265962 0.270101 0.275329 0.282055 0.287452 0.290944 0.291162 0.298496 0.300467 0.310916 0.317028 0.321798 0.325656 0.330974 0.333776 0.336899 0.339842 0.345905 0.349592 0.351787 0.353585 0.356219 0.358791 0.361325 0.366486 0.367732 0.370365 0.373630 0.376435 0.381795 0.390171 0.390788 0.400626 0.401475 0.403550 0.408673 0.410883 0.414885 0.418715 0.422343 0.425824 0.427443 0.434136 0.439255 0.440449 0.451253 0.457356 0.459519 0.462940 0.474797 0.476682 0.490913 0.496067 0.499388 0.505067 0.508143 0.518857 0.530110 0.537945 0.546072 0.562036 0.565347 0.580951 0.584158 0.591375 0.598851 0.610558 0.615329 0.620504 0.625123 0.632354 0.637504 0.639369 0.646391 0.655802 0.662734 0.674169 0.693868 0.700377 0.713235 0.730798 0.734636 0.740333 0.755580 0.763611 0.789656 0.793272 0.801708 0.821533 0.843829 0.859122 0.882236 0.895265 0.898813 0.904937 0.911209 0.917526 0.922990 0.929696 0.942239 0.949812 0.958475 0.958821 0.972498 0.987253 0.993902 0.999245 1.010601 1.035372 1.041763 1.045474 1.053123 1.063920 1.075137 1.080573 1.089391 1.099369 1.114601 1.121066 1.132055 1.148012 1.156636 1.161020 1.162939 1.192153 1.202731 1.223534 1.227318 1.257205 1.274926 1.287733 1.305771 1.322808 1.324930 1.329071 1.377647 1.420062 1.442898 1.467783 1.483152 1.503336 1.527525 1.574485 1.788006 5.879098 5.910157 5.914797 8.808454 22.288420 22.328652 22.371598 22.519534 22.528777 22.551728 22.556086 22.557632 22.560758 22.570974 22.604891 22.607001 22.640599 22.651968 22.657350 22.676742 22.679581 22.685674 22.692610 22.701695 22.729501 22.772428 22.780978 22.782262 31.554480 41.561528 217.709672 137.016903 29.117382 22.049611 15.959242 15.956583 15.954168 15.954088 15.954648 15.954687 15.958519 15.954287 15.954922 15.954682 15.956197 15.957277 15.955681 15.954332 15.955784 15.954251 15.957444 15.956121 15.955855 15.956368 15.955510 15.954966 15.955049 15.956246 21.398071 20.479154 20.497463 20.497485 2.471977 1.726650 1.851925 1.564844 1.480529 2.151228 1.743851 1.499998 1.617945 1.574007 1.614932 1.603952 1.855877 1.551187 1.632215 1.578202 1.460794 1.464175 1.509117 1.583318 1.430198 1.493796 1.447159 1.330191 1.106371 1.374879 1.003635 1.381914 1.196854 1.210830 1.220129 1.399059 1.441011 1.307228 1.324035 1.319034 1.451986 1.248291 1.245626 1.200437 1.369966 1.261298 1.214434 1.149455 1.279016 1.215733 1.348781 1.105779 1.410911 1.318571 1.378508 1.348625 1.391773 1.349669 1.187651 1.334840 1.304437 1.503669 1.474510 1.616598 1.797699 2.357980 1.659322 1.224002 1.144603 1.817840 1.155797 1.449421 1.357041 1.681510 1.466803 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2.161746 2.030129 2.125712 2.058416 1.993879 1.834747 2.340960 2.182478 2.931909 2.288171 2.775599 2.878268 2.556315 2.881260 2.573253 2.213610 2.093647 2.054304 1.921288 2.772654 2.918075 2.618430 2.543530 2.517310 2.499718 2.612803 2.347935 2.355197 2.582257 2.645534 2.756526 2.718090 2.882540 2.661993 2.783054 2.752430 2.850761 2.924997 2.895362 2.948644 2.961393 2.811007 2.981728 2.953708 2.961199 2.902313 3.017369 2.941927 2.880503 2.939974 3.027091 3.055983 3.046869 2.892436 2.949184 2.930327 2.692354 2.816563 2.757968 3.172040 2.716513 2.625181 2.650440 2.604800 2.588432 2.623652 2.673496 2.733845 2.821708 2.645122 2.853160 2.733395 2.809376 2.811894 3.104257 2.724010 2.755864 2.973810 2.915271 2.906984 3.012855 3.141497 3.051567 3.258910 3.448017 5.163201 16.519551 16.515712 16.580525 34.858484 57.408309 57.407913 57.405451 57.407764 57.409178 57.404183 57.399218 57.406087 57.407239 57.408472 57.402708 57.408284 57.400809 57.396375 57.398196 57.393493 57.395407 57.393351 57.388338 57.398554 57.391078 57.379491 57.381748 57.385952 80.070909 105.844537 561.916368 1.511743608641D+03 PT10404.900S Thu Nov 2 13:47:21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74381 1.22406 0.97423 1.01011 1.08546 0.92479 1.80162 1.78583 1.80165 0.22748 0.22812 0.22732 0.90853 0.71457 0.91061 0.93919 0.58221 0.93052 1.13227 0.85947 0.93645 0.93178 1.24925 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0.50507 0.50814 0.51886 0.53011 0.53795 0.54607 0.56204 0.56535 0.58095 0.58416 0.59138 0.59885 0.61056 0.61533 0.62050 0.62512 0.63235 0.63750 0.63937 0.64639 0.65580 0.66273 0.67417 0.69387 0.70038 0.71323 0.73080 0.73464 0.74033 0.75558 0.76361 0.78966 0.79327 0.80171 0.82153 0.84383 0.85912 0.88224 0.89527 0.89881 0.90494 0.91121 0.91753 0.92299 0.92970 0.94224 0.94981 0.95847 0.95882 0.97250 0.98725 0.99390 0.99924 1.01060 1.03537 1.04176 1.04547 1.05312 1.06392 1.07514 1.08057 1.08939 1.09937 1.11460 1.12107 1.13205 1.14801 1.15664 1.16102 1.16294 1.19215 1.20273 1.22353 1.22732 1.25721 1.27493 1.28773 1.30577 1.32281 1.32493 1.32907 1.37765 1.42006 1.44290 1.46778 1.48315 1.50334 1.52752 1.57449 1.78801 5.87910 5.91016 5.91480 8.80845 22.28842 22.32865 22.37160 22.51953 22.52878 22.55173 22.55609 22.55763 22.56076 22.57097 22.60489 22.60700 22.64060 22.65197 22.65735 22.67674 22.67958 22.68567 22.69261 22.70170 22.72950 22.77243 22.78098 22.78226 31.55448 41.56153 217.70967 1 2 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5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74383 1.22403 0.97453 1.01048 1.08679 0.92808 1.80188 1.78429 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0.08448 0.19870 1.17442 0.81415 0.75571 0.51937 0.91377 0.89589 0.79257 -0.02320 0.15904 0.22667 1.17442 0.81418 0.75457 0.53285 0.93317 0.87775 0.79213 0.12803 0.04255 0.19457 0.51561 0.27603 0.51052 0.26073 0.51485 0.25714 0.51167 0.27850 0.51617 0.26484 0.51266 0.28390 0.51171 0.26816 0.51446 0.27601 0.51574 0.26167 0.51385 0.26066 0.50904 0.29772 0.48574 0.16538 0.51045 0.19622 0.51502 0.24134 0.51367 0.22307 0.51883 0.22765 0.51187 0.23512 0.51188 0.23488 0.51574 0.25555 0.51603 0.25724 0.51565 0.25333 0.51632 0.25162 0.51622 0.25136 0.51639 0.26091 0.51636 0.26054 0.51607 0.25729 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.065216 -0.471361 -0.084364 0.025928 -0.498919 -0.368861 0.403682 0.371607 -0.377646 -0.559662 -0.636541 -0.394900 -0.380667 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0.000001162 -0.000003275 0.000000583 0.000014118 0.000011653 0.000020171 -0.000006561 0.000003571 0.000009121 0.000004883 -0.000017740 0.000001538 -0.000005832 0.000002111 -0.000006483 0.000002911 -0.000000942 -0.000005795 0.000001661 0.000014185 -0.000004572 -0.000008780 0.000002344 -0.000006427 -0.000014549 0.000007334 -0.000003709 -0.000010647 0.000011670 0.000007397 -0.000004987 0.000011196 0.000003623 -0.000002467 0.000015598 -0.000003117 0.000005876 -0.000019568 0.000001159 0.000000975 0.000002308 0.000003295 0.000006313 0.000006817 -0.000002707 -0.000002083 -0.000003201 0.000002355 -0.000006437 -0.000004127 0.000001871 -0.000000514 -0.000002384 0.000006178 0.000000494 -0.000000339 0.000000691 -0.000003021 0.000000085 0.000000061 -0.000001175 0.000000222 -0.000003146 -0.000001466 -0.000000027 -0.000005817 -0.000000281 -0.000003609 0.000000555 0.000002632 0.000000156 0.000003195 0.000002389 0.000000440 -0.000000292 0.000002084 -0.000002771 0.000001225 0.000001333 0.000000742 -0.000000746 353.71589999999975 AuxInfo=1/0/N:11,27,22,25,26,19,20,23,24,14,15,12,13,17,18,10,5,9,6,16,8,7,21,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:53ClONCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s3;s9;s3;s7;s7;s8;s8;s10;s12;s13;s14;s15;s1s17s18;s19s20;s16;s16;s23;s24;s25s26;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000199353 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C24H26ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.71589999999975 0 1 AuxInfo=1/0/N:11,27,22,25,26,19,20,23,24,14,15,12,13,17,18,10,5,9,6,16,8,7,21,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:53ClONCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s3;s9;s3;s7;s7;s8;s8;s10;s12;s13;s14;s15;s1s17s18;s19s20;s16;s16;s23;s24;s25s26;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31193.inp" -scrdir="/scratch/" chk=000199353-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 000199353 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 (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| 0.000120 0.000038 0.105107 0.023787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.015222e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2390.1253860626 330 764 330 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C24H26ClNO 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 0 353.71589999999975 AuxInfo=1/0/N:11,27,22,25,26,19,20,23,24,14,15,12,13,17,18,10,5,9,6,16,8,7,21,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:53ClONCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s4;s4;s3;s9;s3;s7;s7;s8;s8;s10;s12;s13;s14;s15;s1s17s18;s19s20;s16;s16;s23;s24;s25s26;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2042889 0.0785491 0.0637929 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= 119960 LenC2= 19038 LenP2D= 57308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.52D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 301 303 303 304 304 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1518.20802369126 -1518.33931191486 -0.131288223598 -1518.61171596209 -0.272404047226 -1518.62323946812 -0.011523506030 -1518.64297027721 -0.019730809096 -1518.64459567504 -0.001625397828 -1518.64468817001 -0.000092494966 -1518.64470853083 -0.000020360822 -1518.64500461026 -0.000296079434 -1518.64501650100 -0.000011890736 -1518.64501237117 0.000004129824 -1518.64501740357 -0.000005032398 -1518.64501751796 -0.000000114392 -1518.64501752034 -0.000000002378 -1518.64501752087 -0.000000000528 -1518.64501752082 0.000000000048 -1518.64501752088 -0.000000000060 -1518.64501752 17 1.511743622414e+03 -8.333533103780e+03 2.913019077782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523232 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= 670000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.83D+02 7.10D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.18D+02 1.34D+00. 159 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 5.74D-01 1.26D-01. 159 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 2.90D-04 1.93D-03. 100 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 7.73D-08 2.13D-05. 7 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 8.41D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 3.64D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 746 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.129 -11.313 293.387 7.103 -31.155 216.185 486.317 -12.011 526.333 18.700 -101.529 428.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9845.100S Thu Nov 2 14:28:38 2017 -100.69900 -18.76917 -13.98673 -9.97890 -9.96526 -9.92306 -9.92269 -9.92002 -9.91843 -9.91707 -9.91668 -9.91454 -9.91425 -9.91390 -9.91321 -9.91280 -9.91102 -9.91068 -9.91000 -9.90934 -9.90281 -9.90270 -9.90163 -9.90089 -9.90020 -9.90001 -9.89344 -9.17803 -7.00372 -6.99010 -6.98978 -0.93878 -0.83366 -0.80773 -0.78591 -0.77299 -0.76317 -0.72427 -0.70589 -0.68784 -0.68360 -0.67989 -0.66926 -0.66855 -0.64783 -0.61854 -0.59158 -0.56980 -0.56260 -0.54792 -0.54292 -0.54137 -0.52279 -0.51655 -0.50777 -0.47711 -0.46361 -0.45534 -0.44685 -0.43125 -0.42536 -0.41716 -0.41481 -0.41097 -0.40447 -0.40372 -0.39834 -0.39069 -0.38788 -0.38412 -0.37946 -0.37694 -0.36986 -0.36828 -0.35776 -0.35022 -0.34561 -0.33681 -0.33345 -0.33165 -0.32495 -0.32140 -0.31639 -0.31290 -0.30761 -0.30450 -0.30157 -0.29592 -0.29027 -0.28580 -0.28194 -0.27842 -0.26509 -0.24650 -0.23569 -0.23441 -0.22267 -0.22169 -0.21430 -0.21379 -0.15988 -0.05353 -0.04905 -0.04727 -0.03939 -0.03395 -0.03248 -0.01151 0.04162 0.07236 0.07669 0.07789 0.08363 0.09183 0.09317 0.09638 0.10001 0.10415 0.11116 0.11950 0.12267 0.12641 0.12809 0.13301 0.13471 0.13566 0.14164 0.14324 0.14532 0.14707 0.15380 0.15770 0.16021 0.16266 0.16386 0.16934 0.17526 0.17963 0.18206 0.18665 0.19167 0.19473 0.19997 0.20749 0.21020 0.22208 0.22452 0.22829 0.23058 0.23751 0.24128 0.24790 0.25465 0.25483 0.26360 0.26593 0.27010 0.27532 0.28206 0.28743 0.29093 0.29122 0.29850 0.30047 0.31089 0.31703 0.32181 0.32567 0.33098 0.33377 0.33688 0.33986 0.34590 0.34960 0.35179 0.35357 0.35622 0.35878 0.36132 0.36651 0.36773 0.37036 0.37360 0.37642 0.38181 0.39017 0.39077 0.40064 0.40152 0.40355 0.40875 0.41092 0.41488 0.41867 0.42235 0.42582 0.42746 0.43414 0.43924 0.44045 0.45123 0.45732 0.45951 0.46294 0.47482 0.47667 0.49092 0.49604 0.49939 0.50506 0.50813 0.51886 0.53012 0.53796 0.54608 0.56204 0.56534 0.58097 0.58417 0.59138 0.59887 0.61056 0.61532 0.62050 0.62512 0.63234 0.63749 0.63939 0.64644 0.65580 0.66276 0.67425 0.69388 0.70043 0.71325 0.73079 0.73464 0.74033 0.75559 0.76359 0.78965 0.79329 0.80175 0.82153 0.84384 0.85912 0.88222 0.89527 0.89881 0.90494 0.91121 0.91752 0.92300 0.92969 0.94224 0.94981 0.95848 0.95882 0.97250 0.98725 0.99391 0.99924 1.01059 1.03542 1.04175 1.04550 1.05314 1.06392 1.07514 1.08057 1.08940 1.09938 1.11462 1.12107 1.13206 1.14801 1.15665 1.16103 1.16294 1.19216 1.20275 1.22355 1.22732 1.25722 1.27493 1.28776 1.30577 1.32282 1.32494 1.32907 1.37765 1.42006 1.44290 1.46778 1.48317 1.50334 1.52751 1.57451 1.78801 5.87908 5.91019 5.91481 8.80847 22.28842 22.32866 22.37160 22.51954 22.52878 22.55172 22.55608 22.55764 22.56075 22.57099 22.60489 22.60700 22.64059 22.65197 22.65735 22.67674 22.67958 22.68567 22.69261 22.70171 22.72950 22.77243 22.78099 22.78226 31.55448 41.56154 217.70968 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.065205 -0.471477 -0.084385 0.026182 -0.498846 -0.369053 0.403530 0.371544 -0.377574 -0.559728 -0.636486 -0.394704 -0.380682 -0.357574 -0.429669 0.503631 -0.207452 -0.218197 -0.229056 -0.242047 -0.116766 -0.240981 -0.415875 -0.409925 -0.227167 -0.228452 -0.244191 0.208382 0.228724 0.228064 0.209837 0.218967 0.203440 0.220159 0.209540 0.222579 0.225480 0.193281 0.348871 0.293209 0.243677 0.263205 0.253520 0.253027 0.253198 0.228694 0.226735 0.231012 0.232106 0.232424 0.222722 0.223129 0.226623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C -0.065205 -0.122606 -0.084385 0.026182 -0.061740 0.068848 0.403530 0.371544 0.044833 -0.130029 0.004854 -0.101495 -0.137004 -0.094370 -0.176149 0.503631 0.045575 0.035001 -0.000362 -0.015312 -0.116766 -0.009969 -0.183769 -0.177500 -0.004445 -0.005323 -0.017568 0.00000 -3.53197719e-02 -1.16926972e+00 3.42190376e-01 3.09128901e+02 -1.13126102e+01 2.93387173e+02 7.10266031e+00 -3.11547262e+01 2.16185365e+02 -3.3857 -0.0009 0.0007 0.0014 2.8759 6.7185 10.2814 14.8131 18.8328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3479 14.4100 18.6310 27.8765 29.7957 36.0986 41.6435 59.9634 79.0248 85.8374 109.0201 123.9251 162.1357 175.1657 192.8085 211.6928 222.3264 245.7341 255.4397 272.7068 285.7260 290.9580 300.9669 332.4969 338.4131 352.0132 386.5329 401.2453 402.7064 405.9189 408.4978 424.1176 441.1081 481.2075 506.9638 514.9841 549.1360 583.2366 616.7841 617.7827 624.7964 629.4455 641.4244 704.0959 704.9393 715.5888 728.8521 757.8407 771.5107 788.0382 791.4148 801.8776 826.1685 837.3729 845.4815 853.5888 854.2663 877.5845 914.9681 922.4463 933.8036 954.2173 975.5784 979.7517 981.0992 989.8691 990.2951 992.7230 998.2207 999.0464 1007.5558 1011.6967 1026.1750 1027.9788 1039.8944 1047.4555 1054.6068 1071.5699 1075.8880 1085.6527 1098.7288 1108.1555 1112.4166 1129.1239 1151.6156 1171.1142 1173.4109 1174.5979 1183.7195 1185.7414 1191.1489 1197.5968 1216.0252 1224.6546 1241.2911 1284.0268 1289.8825 1292.9006 1301.0528 1310.3218 1318.9170 1325.9012 1333.6390 1365.3271 1370.4174 1375.2662 1381.9530 1383.0679 1388.9603 1432.6051 1435.9404 1439.8204 1455.3114 1467.8273 1471.3712 1474.7417 1480.3617 1481.2633 1483.1202 1483.5995 1487.0089 1585.7421 1590.6461 1592.5870 1598.2682 1611.1022 1614.1247 2856.5614 2867.5306 2881.9727 2984.4941 2996.8457 3023.4212 3024.0719 3040.3694 3059.6376 3063.4643 3078.9226 3113.1278 3113.2638 3125.0272 3129.9426 3130.8259 3133.5789 3141.7870 3146.8936 3154.6002 3158.5664 3160.7430 3166.6378 3168.4756 3182.1187 3566.1894 6.0009 4.0058 4.8147 4.1189 4.4102 3.8244 4.3091 5.2619 3.9090 4.6153 4.1980 2.9845 2.6647 2.9034 4.2130 3.1092 2.1637 4.7053 2.2746 2.7741 2.3701 3.7106 2.1099 2.5863 4.0296 3.3451 3.0127 2.8013 2.8230 3.0874 4.0155 2.6575 3.5776 4.1158 3.6309 3.0691 3.8524 4.5694 6.2110 6.3622 7.1044 4.2309 5.1328 1.6879 1.7875 4.2418 3.9521 1.8730 2.1276 1.4382 1.3075 3.3287 1.5186 1.7333 2.1226 1.2701 1.2469 2.3899 1.7097 2.0544 1.8272 1.4339 1.3873 1.3866 1.3786 6.3064 5.9759 1.3258 1.3195 4.2732 1.9461 2.3707 2.2001 2.3335 3.1971 2.8252 1.9715 2.6208 2.1550 1.7342 1.8281 1.4029 1.4043 1.6709 1.9220 1.0739 1.0702 1.3565 1.1709 1.1134 1.1861 2.5510 2.3028 1.8040 1.7475 1.3101 1.2965 1.4434 1.4336 1.2977 1.3566 1.2654 1.6699 1.3172 3.2563 2.1119 6.9857 4.2507 3.5228 1.1596 2.2315 2.1636 1.0991 1.0618 1.0955 2.3631 1.2013 1.5231 1.3279 2.0220 1.0795 7.8724 6.1383 6.0474 6.2380 6.0606 6.1854 1.0602 1.0679 1.0693 1.0587 1.0603 1.0808 1.0798 1.0957 1.0989 1.0974 1.1005 1.0863 1.0877 1.0846 1.0907 1.0894 1.0879 1.0958 1.0922 1.0954 1.0896 1.1015 1.1011 1.0953 1.0955 1.0659 0.0002 0.0005 0.0010 0.0019 0.0023 0.0029 0.0044 0.0111 0.0144 0.0200 0.0294 0.0270 0.0413 0.0525 0.0923 0.0821 0.0630 0.1674 0.0874 0.1216 0.1140 0.1851 0.1126 0.1685 0.2719 0.2442 0.2652 0.2657 0.2697 0.2997 0.3948 0.2816 0.4101 0.5615 0.5498 0.4796 0.6844 0.9158 1.3921 1.4306 1.6340 0.9876 1.2442 0.4930 0.5234 1.2798 1.2370 0.6338 0.7461 0.5262 0.4825 1.2611 0.6107 0.7161 0.8940 0.5452 0.5361 1.0845 0.8433 1.0300 0.9387 0.7693 0.7779 0.7842 0.7818 3.6407 3.4529 0.7698 0.7747 2.5129 1.1640 1.4296 1.3650 1.4529 2.0370 1.8263 1.2919 1.7731 1.4697 1.2043 1.3003 1.0150 1.0239 1.2551 1.5018 0.8678 0.8682 1.1027 0.9666 0.9223 0.9915 2.1556 2.0063 1.5941 1.5864 1.2727 1.2709 1.4216 1.4298 1.3127 1.3904 1.3107 1.7499 1.4467 3.6032 2.3534 7.8604 4.7907 4.0043 1.4022 2.7110 2.6427 1.3715 1.3478 1.3974 3.0281 1.5511 1.9690 1.7209 2.6222 1.4064 11.6633 9.1506 9.0370 9.3884 9.2686 9.4950 5.0973 5.1736 5.2327 5.5558 5.6107 5.8210 5.8181 5.9674 6.0612 6.0679 6.1465 6.2028 6.2113 6.2404 6.2955 6.2917 6.2936 6.3728 6.3724 6.4228 6.4046 6.4834 6.5056 6.4788 6.5359 7.9867 0.2030 0.0112 0.0317 0.0589 0.2104 0.1205 0.0195 0.2115 0.2389 0.6111 0.5554 0.6912 2.4116 0.7049 0.8070 1.9017 2.1703 0.2162 3.3432 6.6908 55.1056 6.1447 82.2124 0.4835 31.1290 36.2370 9.3651 1.0925 0.0587 2.9267 5.2605 3.4308 4.0100 26.1818 6.7635 19.1216 9.7656 1.8624 2.1835 0.0613 0.7534 42.1123 3.1610 50.9488 57.0536 5.2901 25.2636 48.1945 42.8619 3.2294 1.4769 3.1269 37.7912 12.0611 23.8887 0.6913 0.0558 53.4770 10.3621 5.1696 9.0322 0.8023 0.0617 0.2452 1.2922 0.1138 1.3364 0.2858 0.4768 48.3803 9.7113 11.5700 4.7994 7.2527 18.8381 47.9336 12.0045 34.2585 21.9253 12.8776 1.3000 10.0330 19.0988 54.6552 28.8398 0.8671 1.0334 10.4591 3.0924 0.1060 11.9622 17.2157 0.2769 1.9877 12.7518 0.0925 0.2139 7.8501 17.5510 12.0323 4.5932 0.0676 36.9461 17.4376 9.5105 7.3633 1.1968 2.5800 11.1804 3.8125 12.3638 7.1283 2.6541 12.8646 2.5340 75.6754 6.0925 16.3401 10.8487 22.5260 15.8933 2.1327 1.9013 1.4287 6.5197 3.8417 11.8731 70.0838 72.0492 119.9522 21.6996 29.2688 25.2579 37.4843 8.6025 30.8879 26.1284 57.2965 13.1138 5.5857 1.1299 11.6199 8.0699 4.1930 46.0957 21.2538 29.9253 2.0717 26.5604 18.9546 3.5459 1.5443 7.6400 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.17 -0.03 0.07 -0.01 0.09 -0.02 0.00 0.12 0.00 -0.02 0.05 -0.02 -0.03 0.06 -0.03 -0.02 0.08 -0.03 0.02 0.04 0.01 -0.05 0.02 -0.03 -0.02 0.07 -0.02 -0.01 -0.01 0.03 0.00 0.20 -0.01 0.08 0.05 0.00 0.00 0.00 0.03 -0.04 0.01 -0.03 -0.07 0.01 -0.03 -0.03 -0.07 0.02 0.12 0.03 0.02 0.05 -0.02 0.05 -0.07 -0.01 -0.03 -0.09 -0.01 -0.04 0.11 0.00 0.05 -0.09 -0.02 -0.04 -0.01 -0.05 0.09 -0.07 -0.15 -0.08 -0.03 -0.11 0.07 -0.09 -0.21 -0.10 -0.07 -0.19 -0.03 -0.04 0.04 -0.03 -0.05 0.07 -0.04 -0.04 0.07 -0.02 0.01 0.08 -0.06 -0.01 0.11 0.00 -0.04 0.06 -0.08 0.02 0.00 0.10 -0.02 -0.05 0.02 0.02 0.25 0.00 0.02 0.21 0.02 -0.03 0.22 -0.07 -0.03 0.10 -0.05 0.09 0.08 -0.01 -0.04 -0.01 0.03 -0.03 0.02 -0.02 -0.07 0.03 -0.03 0.17 0.05 0.02 0.04 -0.05 0.07 -0.06 -0.03 -0.03 -0.11 -0.02 -0.05 -0.11 -0.04 -0.05 0.02 0.00 0.16 -0.09 -0.17 -0.13 -0.01 -0.09 0.12 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