Gaussian 09 GINC-KIMIK2024 CBGUSER 000210770 EM64L-G09RevD.01 20-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 270.24169999999987 0 1 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,6,7,10,11,8,9,12,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,18.1,19.1/rA:43SO1O1NCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1s6;s1s7;s4;s4;s5;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29162.inp" -scrdir="/scratch/" chk=000210770.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 000210770 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 32 16 16 14 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 31.9720718 15.9949146 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 2 3 8 9 5 10 11 6 7 12 8 21 22 9 23 24 25 26 27 28 13 29 30 14 31 32 16 17 15 33 34 15 35 36 37 38 18 39 19 40 20 41 20 42 43 1.4551 1.4546 1.7617 1.7618 1.507 1.5031 1.503 1.5612 1.5612 1.5398 1.5217 1.1127 1.1121 1.5216 1.1121 1.1128 1.1136 1.1081 1.1081 1.1136 1.5386 1.1108 1.1124 1.5386 1.1124 1.1108 1.4037 1.4037 1.5334 1.1085 1.105 1.5334 1.105 1.1085 1.1065 1.1057 1.3975 1.0912 1.3975 1.0912 1.3976 1.0892 1.3975 1.0892 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 5 5 10 4 4 4 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 1 1 1 6 6 25 1 1 1 7 7 27 4 4 4 13 13 29 4 4 4 14 14 31 5 5 16 10 10 10 15 15 33 11 11 11 15 15 35 13 13 13 14 14 37 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 8 9 8 9 9 10 11 11 6 7 12 7 12 12 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 16 17 17 15 33 34 33 34 34 15 35 36 35 36 36 14 37 38 37 38 38 18 39 39 19 40 40 20 41 41 20 42 42 19 43 43 118.1654 108.7044 108.7008 108.0799 108.0789 104.2308 113.3997 113.4056 109.2397 109.5032 109.5162 111.5641 107.1539 109.5041 109.4959 113.8751 108.6186 109.9163 110.2673 108.6518 105.1523 113.8804 109.9177 108.6171 108.6517 110.2659 105.1478 110.1122 110.668 111.3569 110.1113 110.2027 104.2572 110.1141 111.3508 110.6667 110.1998 110.1156 104.2612 109.2672 109.0431 112.3325 109.2526 109.8943 106.9867 109.2672 112.3326 109.0443 109.8939 109.2505 106.988 120.8282 120.821 118.3068 111.0617 109.4831 109.5937 109.5902 110.5274 106.4736 111.0626 109.5924 109.482 110.5274 109.5908 106.4745 109.8382 110.1861 110.2144 110.1862 110.2146 106.1445 120.9118 120.242 118.846 120.9123 120.24 118.8475 120.2225 119.7954 119.9821 120.2221 119.7953 119.9826 119.4212 120.289 120.2897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 4 7 7 7 12 12 12 4 4 4 6 6 6 12 12 12 4 4 6 6 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 17 17 5 5 16 16 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 39 39 12 12 40 40 16 16 41 41 17 17 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 6 7 12 6 7 12 13 29 30 13 29 30 14 31 32 14 31 32 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 16 17 16 17 16 17 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 15 33 34 15 33 34 15 33 34 15 35 36 15 35 36 15 35 36 18 39 18 39 19 40 19 40 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 -64.373 173.6554 58.1796 166.2253 44.2538 -71.222 51.4177 -70.5539 173.9704 64.3826 -58.1636 -173.6399 -166.2191 71.2347 -44.2416 -51.4107 -173.9569 70.5668 -58.7385 -175.9643 62.6494 175.9127 58.6869 -62.6995 169.6594 50.3073 -68.1119 -62.7895 177.8584 59.4392 -169.664 68.1078 -50.3138 62.7882 -59.44 -177.8616 -54.6369 -177.9253 67.5283 64.0638 -59.2246 -173.771 -177.2594 59.4522 -55.0942 54.6344 -67.5354 177.9236 -64.0578 173.7724 59.2314 177.26 55.0902 -59.4508 -88.8013 88.7465 32.586 -149.8662 149.8006 -32.6516 -61.2282 61.0727 175.5418 61.1584 -176.5407 -62.0715 175.9124 -61.7866 52.6825 61.215 -175.5634 -61.0886 -175.9203 -52.6987 61.7761 -61.1725 62.0491 176.524 58.8153 -62.34 -178.7774 178.0378 56.8825 -59.555 -64.8658 173.9789 57.5415 -58.8142 178.7788 62.3417 64.8668 -57.5402 -173.9774 -178.0367 59.5563 -56.8808 178.2542 -1.9294 0.6461 -179.5375 -178.2522 1.9357 -0.6439 179.544 -54.2703 67.2964 -175.8907 66.8221 -171.6112 -54.7983 -176.1347 -54.568 62.2448 54.2696 -67.297 175.8899 176.1331 54.5664 -62.2466 -66.8223 171.611 54.798 -0.2761 179.665 179.905 -0.1539 0.2717 -179.6689 -179.9136 0.1458 -0.1116 179.8531 179.9474 -0.0879 0.1138 -179.8509 -179.9458 0.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 13365 LenP2D= 42773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.36D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00447 0.00485 0.00537 0.00663 0.00727 0.00804 0.01268 0.01434 0.01746 0.02057 0.02067 0.02077 0.02107 0.02121 0.02122 0.02122 0.02124 0.02188 0.02230 0.02938 0.02988 0.03950 0.04076 0.04139 0.04293 0.04449 0.04511 0.04719 0.04897 0.04906 0.04963 0.05515 0.05553 0.05569 0.05841 0.06061 0.06358 0.06614 0.07447 0.07739 0.07814 0.07975 0.07984 0.08010 0.08182 0.08374 0.08446 0.08651 0.08886 0.08952 0.09039 0.09164 0.09298 0.09890 0.09976 0.10437 0.11951 0.11966 0.12623 0.12828 0.14917 0.15523 0.15987 0.16000 0.16004 0.16100 0.16127 0.16210 0.17324 0.17798 0.20707 0.21616 0.21989 0.22009 0.23180 0.24483 0.25008 0.26182 0.26874 0.27680 0.28159 0.28485 0.28780 0.28888 0.29554 0.30766 0.31410 0.31902 0.32055 0.32227 0.32240 0.32321 0.32324 0.32342 0.32427 0.32502 0.32676 0.32763 0.32802 0.32837 0.32939 0.33066 0.33080 0.33132 0.33300 0.33976 0.34553 0.34902 0.34922 0.34955 0.35159 0.35990 0.38882 0.41279 0.43086 0.44328 0.45961 0.46005 0.48719 0.53358 0.69108 0.93798 RFO step: Lambda=-8.35616109D-07. 1 2 0.00082593 0.00000035 0.00000334 0.00000333 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 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 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 3.10459 3.09151 3.63783 3.63740 2.87340 2.82082 2.82160 2.96400 2.96373 2.95064 2.89373 2.09133 2.08440 2.89372 2.08452 2.09130 2.07928 2.08159 2.08164 2.07940 2.91804 2.08447 2.11178 2.91777 2.11175 2.08432 2.68927 2.68839 2.91689 2.09339 2.09209 2.91704 2.09207 2.09339 2.09698 2.08982 2.66801 2.06833 2.66848 2.06799 2.66867 2.07086 2.66839 2.07086 2.06996 2.12072 1.87102 1.87114 1.92230 1.92267 1.71095 2.01327 2.00868 1.91218 1.90952 1.90550 1.94409 1.86301 1.91798 1.92190 2.00828 1.88683 1.94751 1.90777 1.86096 1.84560 2.00724 1.94694 1.88914 1.85825 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0.00002 0.00000 -0.00012 -0.00013 -0.00014 -0.00004 -0.00005 -0.00006 0.00108 0.00104 0.00122 0.00118 0.00118 0.00114 0.00006 0.00005 0.00034 -0.00001 -0.00002 0.00028 -0.00012 -0.00013 0.00016 0.00010 -0.00012 0.00019 0.00013 -0.00009 0.00022 0.00008 -0.00013 0.00018 0.00005 0.00005 0.00000 0.00018 0.00019 0.00014 0.00010 0.00010 0.00005 0.00006 0.00009 0.00009 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00007 0.00000 0.00002 0.00002 0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 3.10463 3.09153 3.63799 3.63752 2.87337 2.82081 2.82163 2.96410 2.96380 2.95072 2.89367 2.09135 2.08435 2.89371 2.08447 2.09132 2.07923 2.08158 2.08163 2.07935 2.91806 2.08441 2.11181 2.91774 2.11176 2.08430 2.68933 2.68839 2.91689 2.09340 2.09209 2.91701 2.09208 2.09340 2.09700 2.08984 2.66801 2.06835 2.66852 2.06799 2.66871 2.07087 2.66839 2.07088 2.06998 2.12083 1.87098 1.87108 1.92225 1.92265 1.71098 2.01351 2.00858 1.91212 1.90971 1.90540 1.94404 1.86298 1.91789 1.92200 2.00835 1.88681 1.94755 1.90767 1.86108 1.84550 2.00717 1.94698 1.88920 1.85828 1.90832 1.84721 1.89568 1.81163 1.81637 1.99292 1.97592 1.95360 1.89660 1.81620 1.81227 1.97601 1.99119 1.95409 1.93723 1.91131 1.93929 1.89989 1.90232 1.87227 1.93767 1.93853 1.91111 1.90444 1.89911 1.87140 2.11750 2.12263 2.03978 1.93595 1.90380 1.90111 1.91202 1.93329 1.87648 1.93732 1.90091 1.90341 1.93313 1.91151 1.87630 1.91131 1.90926 1.93248 1.90942 1.93221 1.86856 2.12425 2.10462 2.05428 2.12425 2.10503 2.05386 2.10156 2.08558 2.09604 2.10161 2.08557 2.09599 2.07487 2.10412 2.10419 -0.99915 -3.12604 1.11052 2.94299 0.81609 -1.23053 0.93605 -1.19085 3.04571 0.99825 -1.11189 3.12394 -2.94350 1.22955 -0.81781 -0.93686 -3.04700 1.18883 -0.98737 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3.13918 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000032 0.003824 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.578607e-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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 2 3 8 9 5 10 11 6 7 12 8 21 22 9 23 24 25 26 27 28 13 29 30 14 31 32 16 17 15 33 34 15 35 36 37 38 18 39 19 40 20 41 20 42 43 1.6429 1.636 1.9251 1.9248 1.5205 1.4927 1.4931 1.5685 1.5683 1.5614 1.5313 1.1067 1.103 1.5313 1.1031 1.1067 1.1003 1.1015 1.1016 1.1004 1.5442 1.1031 1.1175 1.544 1.1175 1.103 1.4231 1.4226 1.5435 1.1078 1.1071 1.5436 1.1071 1.1078 1.1097 1.1059 1.4118 1.0945 1.4121 1.0943 1.4122 1.0958 1.412 1.0959 1.0954 -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 = 0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 8 5 5 10 4 4 4 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 1 1 1 6 6 25 1 1 1 7 7 27 4 4 4 13 13 29 4 4 4 14 14 31 5 5 16 10 10 10 15 15 33 11 11 11 15 15 35 13 13 13 14 14 37 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 8 9 8 9 9 10 11 11 6 7 12 7 12 12 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 16 17 17 15 33 34 33 34 34 15 35 36 35 36 36 14 37 38 37 38 38 18 39 39 19 40 40 20 41 41 20 42 42 19 43 43 121.5081 107.2013 107.2084 110.1398 110.1608 98.0302 115.3521 115.0887 109.5598 109.4073 109.1774 111.3882 106.7429 109.8921 110.117 115.0661 108.1073 111.584 109.3073 106.6254 105.7453 115.0064 111.5515 108.2397 106.4702 109.3398 105.8396 108.6169 103.8029 104.0825 114.1747 113.2116 111.9284 108.6682 104.0717 103.8405 113.2134 114.0836 111.9531 110.9917 109.5064 111.1154 108.8543 108.9978 107.2765 111.0176 111.0771 109.4953 109.1124 108.8115 107.2254 121.3302 121.6116 116.8705 110.9258 109.08 108.9212 109.5488 110.7715 107.5139 110.9995 108.9127 109.0592 110.7631 109.5197 107.5041 109.5075 109.3941 110.7213 109.4006 110.7097 107.0622 121.7116 120.584 117.7025 121.71 120.6087 117.6787 120.4097 119.4943 120.0955 120.4143 119.4939 120.0913 118.8813 120.5577 120.5608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 4 7 7 7 12 12 12 4 4 4 6 6 6 12 12 12 4 4 6 6 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 17 17 5 5 16 16 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 39 39 12 12 40 40 16 16 41 41 17 17 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 6 7 12 6 7 12 13 29 30 13 29 30 14 31 32 14 31 32 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 16 17 16 17 16 17 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 15 33 34 15 33 34 15 33 34 15 35 36 15 35 36 15 35 36 18 39 18 39 19 40 19 40 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 -57.2445 -179.0975 63.6381 168.6284 46.7754 -70.489 53.6374 -68.2156 174.52 57.1983 -63.7059 178.9913 -168.6522 70.4435 -46.8593 -53.6778 -174.582 68.1152 -56.6119 -173.0931 65.0839 174.2717 57.7904 -64.0325 167.8038 47.5962 -70.7335 -60.4152 179.3772 61.0475 -167.7808 70.6191 -47.6172 60.2997 -61.3004 -179.5368 -51.1618 -173.6393 70.4869 66.852 -55.6256 -171.4994 -173.7545 63.7679 -52.1059 51.3472 -70.0238 173.927 -66.8174 171.8116 55.7624 173.9349 52.5639 -63.4853 -85.5547 89.311 35.8593 -149.275 153.1687 -31.9656 -65.7478 49.5404 179.1758 56.0834 171.3715 -58.9931 169.9549 -74.7569 54.8785 65.7605 -179.1428 -49.5547 -170.1437 -55.047 74.5411 -56.2269 58.8698 -171.5421 57.9426 -62.8094 -179.8864 178.5368 57.7848 -59.2922 -64.7536 174.4944 57.4174 -57.7312 -179.9336 63.0176 65.0116 -57.1908 -174.2396 -178.3 59.4975 -57.5512 175.6475 -4.863 0.5486 -179.9619 -175.6466 4.9466 -0.5625 -179.9693 -53.7827 66.1058 -176.1356 66.6916 -173.4199 -55.6613 -174.8693 -54.9808 62.7778 53.7002 -66.1843 176.06 174.8201 54.9356 -62.8201 -66.7762 173.3393 55.5836 -0.2167 179.5487 -179.7204 0.045 0.2449 -179.5096 179.6683 -0.0862 -0.1249 179.7087 -179.8889 -0.0553 0.1112 -179.7224 179.8642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24169999999987 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,6,7,10,11,8,9,12,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,18.1,19.1/rA:43SO1O1NCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1s6;s1s7;s4;s4;s5;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455149 0.000000 1.454634 2.496333 0.000000 3.704319 4.728240 4.509035 0.000000 3.180436 3.792522 4.376100 1.507017 0.000000 2.694944 3.131958 3.908933 2.505872 1.561193 0.000000 2.695007 3.132056 3.908953 2.506051 1.561166 2.512421 0.000000 1.761734 2.620187 2.609652 2.974830 2.583749 1.521650 3.049952 0.000000 1.761779 2.620167 2.609674 2.975151 2.583797 3.049973 1.521642 2.780929 0.000000 4.722429 5.730522 5.430129 1.503057 2.515839 2.975412 3.874383 3.496061 4.363430 0.000000 4.721737 5.730059 5.429174 1.503030 2.515901 3.874259 2.975235 4.362723 3.495512 2.450948 0.000000 4.583062 4.901723 5.866928 2.519480 1.539782 2.532479 2.532329 3.914033 3.913965 3.044120 3.044717 0.000000 5.508486 6.722184 5.866772 2.480443 3.844853 4.287516 4.968946 4.391394 5.125217 1.538582 2.918656 4.497702 0.000000 5.507901 6.721803 5.865890 2.480432 3.844905 4.968645 4.287657 5.124336 4.391297 2.918639 1.538596 4.498119 2.509742 0.000000 6.244218 7.481722 6.580161 2.940023 4.398093 5.259146 5.259279 5.449325 5.449657 2.532668 2.532688 4.897477 1.533435 1.533429 0.000000 5.408222 5.635540 6.685603 3.355542 2.560588 2.891338 3.796610 4.373064 5.081875 3.263954 4.070124 1.403706 4.759318 5.357748 5.386451 0.000000 5.408432 5.636139 6.685618 3.354958 2.560487 3.796945 2.891360 5.081992 4.372963 4.068670 3.263692 1.403695 5.356425 4.758920 5.385352 2.410274 0.000000 6.735189 6.844364 8.047613 4.579886 3.850613 4.258984 4.919410 5.756528 6.312477 4.390197 5.019664 2.436972 5.783819 6.286320 6.247231 1.397485 2.787518 0.000000 6.735377 6.844887 8.047641 4.579452 3.850556 4.919784 4.258902 6.312673 5.756371 5.018206 4.390291 2.436976 6.284959 5.783703 6.246258 2.787527 1.397494 2.413544 0.000000 7.315185 7.380718 8.654872 5.089299 4.361462 5.111568 5.111303 6.602012 6.601806 5.158211 5.159088 2.822077 6.477573 6.478284 6.641300 2.423289 2.423282 1.397560 1.397547 0.000000 2.911179 2.791635 4.268981 3.460979 2.187420 1.112750 2.716089 2.174095 3.394308 3.999236 4.688554 2.751434 5.373739 5.916888 6.294417 3.015952 3.871674 4.227446 4.875801 5.026931 0.000000 3.672862 4.113097 4.741751 2.818630 2.203818 1.112057 3.490203 2.152778 4.092580 2.690512 4.232736 2.735999 4.034048 5.216031 5.185680 2.560923 4.130206 3.883286 5.059104 4.966085 1.766856 0.000000 3.672924 4.113209 4.741755 2.818926 2.203813 3.490219 1.112057 4.092538 2.152769 4.232734 2.690544 2.735801 5.216373 4.034541 5.185928 4.129945 2.560643 5.058723 3.882910 4.965660 3.710284 4.356317 0.000000 2.911353 2.791864 4.269116 3.461100 2.187384 2.716121 1.112759 3.394432 2.174077 4.688546 3.999190 2.751220 5.917052 5.373926 6.294510 3.870865 3.016399 4.875001 4.227643 5.026559 2.443462 3.710281 1.766810 0.000000 2.393480 3.565372 2.779609 2.636738 2.849723 2.172755 3.492231 1.113614 3.084527 2.953644 4.001260 4.234433 3.527330 4.461284 4.641027 4.689634 5.400055 6.081739 6.645697 6.940223 3.099435 2.504094 4.385326 4.108117 0.000000 2.398636 2.896860 2.984230 3.965235 3.537238 2.169768 4.057343 1.108099 3.773342 4.214457 5.405779 4.698581 5.055103 6.106555 6.270896 4.903945 5.943594 6.239446 7.086879 7.218614 2.529291 2.443483 5.133338 4.222487 1.753802 0.000000 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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 0.74089 1.22759 0.97446 1.00709 1.15008 0.39865 1.80013 1.80030 1.80036 0.20805 0.20712 0.20831 0.75109 0.75824 0.75828 0.35583 0.18930 0.48341 1.13252 0.85910 0.95107 1.03528 1.21075 0.95532 1.24642 0.46446 0.26811 0.48811 1.13251 0.85910 0.95072 1.03822 1.05745 1.11228 1.24556 0.34045 0.39221 0.48447 1.15949 0.83067 0.82446 0.87371 1.15812 0.92104 0.90015 0.35319 0.10916 0.03216 1.17440 0.81376 0.72207 0.57995 0.87410 0.78969 0.88309 -0.00581 -0.15977 0.02617 1.17424 0.81413 0.71460 0.66535 0.85724 0.92065 0.89646 0.08409 0.25291 0.14287 1.17424 0.81413 0.71459 0.66540 0.85611 0.92007 0.89819 0.08147 0.25156 0.14700 1.17413 0.81403 0.71348 0.77651 0.88849 0.95870 0.88774 0.08217 0.21059 0.18256 1.17413 0.81403 0.71348 0.77649 0.89061 0.95975 0.88454 0.08509 0.21280 0.17742 1.17432 0.81415 0.72918 0.65231 0.90935 0.88643 0.83599 0.19993 0.07305 0.09937 1.17432 0.81415 0.72918 0.65233 0.91192 0.88811 0.83174 0.20181 0.07456 0.09617 1.17435 0.81383 0.75068 0.39175 0.88762 0.78654 0.92775 -0.04497 0.14644 -0.30761 1.17427 0.81420 0.72257 0.63008 0.91667 0.85696 0.89292 0.18839 0.06739 0.14739 1.17427 0.81420 0.72257 0.63007 0.91592 0.85652 0.89411 0.18727 0.06621 0.14968 1.17428 0.81427 0.72442 0.60823 0.90111 0.90709 0.85741 0.16902 0.20048 0.05494 1.17433 0.81396 0.75101 0.53834 0.90620 0.79574 0.93661 0.04761 0.20885 0.16688 1.17433 0.81396 0.75101 0.53831 0.90658 0.79563 0.93636 0.04950 0.20792 0.16595 1.17437 0.81406 0.75268 0.54075 0.89991 0.78526 0.93984 0.08728 0.21034 0.09119 1.17437 0.81406 0.75268 0.54075 0.89951 0.78539 0.94011 0.08367 0.21172 0.09347 1.17438 0.81412 0.75531 0.52953 0.91235 0.79099 0.91969 0.15988 0.22177 -0.03758 0.50552 0.20888 0.51343 0.28092 0.51342 0.28085 0.50551 0.20885 0.49616 0.21961 0.50037 0.20002 0.50037 0.20003 0.49618 0.21961 0.51862 0.28019 0.51320 0.26930 0.51321 0.26926 0.51862 0.28012 0.51164 0.28246 0.51452 0.28791 0.51452 0.28791 0.51164 0.28245 0.51415 0.28831 0.51568 0.26338 0.52118 0.26435 0.52118 0.26435 0.51941 0.24807 0.51941 0.24808 0.51899 0.24445 -7.4398 2.0746 -0.0983 7.7243 -162.1682 -133.9925 -113.7735 8.1870 -0.5922 0.2694 -25.5235 2.6523 22.8712 8.1870 -0.5922 0.2694 -290.8136 30.7324 -0.3403 -62.3445 -5.0291 -2.8030 -15.5723 -11.9325 -1.2144 0.5157 -5143.1798 -2732.4384 -944.2238 97.9066 -30.1895 -19.7360 8.2206 -15.0345 7.3354 -1236.6437 -798.2783 -601.5969 5.3472 -6.9217 -14.4329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,6,7,10,11,8,9,12,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,18.1,19.1/rA:43SO1O1NCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1s6;s1s7;s4;s4;s5;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.642878 0.000000 1.635955 2.860884 0.000000 3.859274 4.916557 4.832106 0.000000 3.333997 3.924026 4.708551 1.520539 0.000000 2.816530 3.242378 4.207001 2.521331 1.568480 0.000000 2.817220 3.242938 4.207745 2.517630 1.568340 2.517362 0.000000 1.925058 2.876712 2.924190 2.982888 2.615361 1.531296 3.108934 0.000000 1.924832 2.876652 2.924367 2.978365 2.614371 3.107447 1.531291 2.906213 0.000000 4.839458 5.899873 5.688315 1.492715 2.546359 2.999811 3.890549 3.444181 4.352280 0.000000 4.855659 5.909859 5.710800 1.493127 2.542995 3.892658 3.001703 4.365793 3.458781 2.439261 0.000000 4.753619 5.000792 6.219420 2.545919 1.561411 2.562168 2.565576 3.960176 3.962221 3.119139 3.104164 0.000000 5.603144 6.909859 6.071012 2.502811 3.887506 4.314850 4.990838 4.330117 5.099577 1.544158 2.921648 4.583416 0.000000 5.619595 6.920393 6.095199 2.503420 3.885641 4.998667 4.310985 5.119067 4.336754 2.921005 1.544017 4.572407 2.521234 0.000000 6.357160 7.686541 6.797681 2.967464 4.450809 5.298168 5.294504 5.419928 5.415179 2.543528 2.544602 4.991374 1.543550 1.543629 0.000000 5.614135 5.774123 7.065476 3.372177 2.602693 2.963852 3.861519 4.433477 5.169657 3.326284 4.104447 1.423100 4.824116 5.407429 5.448521 0.000000 5.597129 5.734120 7.058106 3.408810 2.605867 3.845167 2.951591 5.162051 4.430751 4.167322 3.365581 1.422636 5.473273 4.868902 5.515086 2.424708 0.000000 6.963231 6.992905 8.448329 4.602112 3.908860 4.350181 5.008695 5.836004 6.416447 4.458756 5.060992 2.476041 5.851712 6.336615 6.308380 1.411848 2.809075 0.000000 6.949618 6.959859 8.442318 4.629345 3.911130 4.994391 4.343972 6.408806 5.835896 5.119012 4.481104 2.475837 6.399285 5.882665 6.366449 2.808925 1.412101 2.431967 0.000000 7.553997 7.524678 9.070639 5.132555 4.433903 5.209541 5.214661 6.703770 6.708158 5.251952 5.230041 2.874731 6.575458 6.555923 6.735229 2.450728 2.450876 1.412197 1.412050 0.000000 2.932845 2.750611 4.472869 3.465099 2.182626 1.106684 2.677269 2.165697 3.398112 4.043731 4.701338 2.805103 5.407790 5.932774 6.336341 3.163745 3.930245 4.409226 4.989524 5.197154 0.000000 3.781673 4.184155 5.030252 2.876449 2.224776 1.103015 3.498604 2.127915 4.153291 2.785680 4.292828 2.763228 4.135869 5.304422 5.292598 2.618377 4.173936 3.954491 5.122151 5.045462 1.761786 0.000000 3.781233 4.185749 5.028868 2.867801 2.224290 3.498800 1.103079 4.153528 2.125895 4.291318 2.778717 2.770634 5.292443 4.118410 5.282081 4.186869 2.621542 5.136608 3.961880 5.057722 3.668021 4.379271 0.000000 2.935704 2.753443 4.475330 3.463772 2.184234 2.680467 1.106666 3.402490 2.166099 4.703570 4.042437 2.808825 5.929686 5.403171 6.334138 3.970710 3.121846 5.022918 4.380795 5.201880 2.364224 3.669403 1.762919 0.000000 2.434590 3.755717 2.969856 2.626011 2.859844 2.221606 3.456157 1.100306 3.049101 2.937997 3.944062 4.283750 3.491206 4.399932 4.597637 4.785970 5.456752 6.190512 6.724307 7.047144 3.111877 2.616338 4.360760 4.034720 0.000000 2.439493 3.048291 3.162586 4.004728 3.582796 2.210845 4.091306 1.101529 3.858707 4.226615 5.428710 4.768693 5.049586 6.124824 6.283376 5.013629 6.033783 6.370896 7.203739 7.358733 2.541958 2.472625 5.169189 4.195677 1.824634 0.000000 2.439152 3.048665 3.162260 3.999326 3.582083 4.090235 2.210885 3.858748 1.101559 5.415582 4.240174 4.772104 6.102786 5.052911 6.276433 6.049104 5.005481 7.219035 6.367491 7.365995 4.191639 5.168884 2.471256 2.541721 4.052315 4.705910 0.000000 2.434982 3.756071 2.971363 2.619146 2.857232 3.453552 2.220552 3.048533 1.100370 3.923808 2.958016 4.283755 4.372899 3.502435 4.590788 5.445579 4.800323 6.716143 6.203085 7.049307 4.029985 4.360435 2.611472 3.111640 2.781814 4.052221 1.824978 0.000000 4.581216 5.551503 5.434251 2.131789 2.711636 2.538576 4.135629 2.886182 4.542038 1.103053 3.400021 3.362321 2.168417 3.923489 3.491299 3.303458 4.633869 4.524371 5.573485 5.539484 3.580519 2.048666 4.766695 4.779009 2.495613 3.452338 5.642331 4.241568 0.000000 5.711843 6.599877 6.699885 2.163074 2.917795 3.533138 4.344774 4.310475 5.094767 1.117508 2.717193 2.894763 2.180993 3.330010 2.818412 2.818337 3.809732 3.695899 4.500271 4.463309 4.442083 3.156078 4.590040 5.073728 3.964730 5.052210 6.121351 4.771069 1.788215 0.000000 5.723980 6.606257 6.718278 2.162941 2.912200 4.337251 3.540653 5.097970 4.328881 2.718806 1.117489 2.874973 3.334731 2.182350 2.823627 3.726936 2.874663 4.421984 3.729990 4.434197 5.063132 4.577058 3.164991 4.443767 4.780686 6.121986 5.073535 3.987282 3.724101 2.516635 0.000000 4.609814 5.569524 5.473291 2.131950 2.706834 4.140468 2.540917 4.564537 2.914017 3.399785 1.102976 3.340024 3.922706 2.167681 3.491592 4.580473 3.315303 5.519070 4.521402 5.505916 4.777223 4.769225 2.033645 3.576711 4.272344 5.664475 3.478411 2.535126 4.240096 3.723658 1.787552 0.000000 5.108408 6.549509 5.316068 2.768289 4.114273 4.328582 5.027859 3.952749 4.813605 2.174839 3.345076 5.115732 1.107775 2.812153 2.180370 5.472407 6.070670 6.632400 7.135776 7.392923 5.429591 4.278938 5.444872 5.969622 2.951296 4.610490 5.785450 3.990791 2.478005 3.093205 4.031028 4.166034 0.000000 6.453123 7.709736 6.896275 3.449833 4.699146 4.940056 5.943204 4.984958 6.119411 2.172267 3.916640 5.216640 1.107086 3.492746 2.195504 5.175002 6.165128 6.078703 6.943791 6.915299 6.018172 4.530792 6.283236 6.817651 4.178311 5.542396 7.149337 5.431689 2.485111 2.482020 4.140040 4.963018 1.786322 0.000000 6.477864 7.726011 6.933306 3.450304 4.696119 5.949417 4.939872 6.141578 5.002114 3.915257 2.172026 5.199342 3.492622 1.107076 2.195460 6.088994 5.216445 6.866089 6.103523 6.882395 6.818527 6.290303 4.516951 6.014676 5.462432 7.173554 5.558361 4.203625 4.962905 4.133689 2.482048 2.485513 3.837390 4.352318 0.000000 5.128897 6.562784 5.346352 2.770288 4.113965 5.044404 4.318163 4.845008 3.951899 3.346342 2.174446 5.106725 2.812479 1.107777 2.180066 6.019555 5.504273 7.086345 6.653168 7.375711 5.979718 5.469850 4.248096 5.420544 4.032115 5.822500 4.601596 2.954700 4.169741 4.028620 3.093796 2.475338 2.650272 3.837389 1.786202 0.000000 7.098202 8.302781 7.702877 3.406310 4.743211 5.693409 5.696187 6.070197 6.072686 2.832297 2.834397 4.933218 2.179786 2.179939 1.109675 5.240426 5.319614 5.878492 5.949711 6.216539 6.679070 5.576808 5.578273 6.681782 5.361853 6.931073 6.934436 5.362879 3.826017 2.650946 2.657944 3.828447 3.093068 2.496998 2.496757 3.092866 0.000000 7.045066 8.474002 7.265949 3.957977 5.469427 6.233065 6.226437 6.169214 6.160894 3.508416 3.509026 6.089157 2.193963 2.193886 1.105887 6.532441 6.597260 7.380861 7.438790 7.808367 7.295653 6.223090 6.207026 7.291000 5.240360 6.977118 6.964752 5.229765 4.336504 3.836919 3.841742 4.335925 2.501370 2.564930 2.564974 2.500328 1.781710 0.000000 5.450533 5.668950 6.815733 3.464123 2.820794 2.641604 4.238924 3.988768 5.347377 3.104451 4.490321 2.192759 4.574057 5.638715 5.480361 1.094513 3.430719 2.151283 3.902786 3.424708 2.945646 1.928506 4.780153 4.359209 4.341469 4.392858 6.312112 5.565356 2.740818 2.744699 4.286589 5.081520 5.137593 4.786263 6.455353 6.151279 5.372305 6.508829 0.000000 5.419396 5.595472 6.802540 3.529054 2.826672 4.215648 2.612105 5.337313 3.980360 4.580334 3.201019 2.192453 5.740666 4.675067 5.600081 3.430776 1.094331 3.902735 2.151098 3.424460 4.295887 4.766731 1.920467 2.859389 5.586707 6.290299 4.370514 4.369511 5.148685 4.399678 2.874865 2.804651 6.231124 6.566028 4.893503 5.212878 5.511694 6.626644 4.360224 0.000000 7.699779 7.698235 9.156868 5.394383 4.773570 4.969421 5.972575 6.408032 7.330214 5.004584 5.950729 3.460019 6.331203 7.125958 6.903409 2.172018 3.904839 1.095850 3.429499 2.178809 5.015870 4.370210 6.182459 5.955426 6.764981 6.804764 8.175001 7.607007 4.923297 4.188264 5.311725 6.502616 7.135139 6.379913 7.691232 7.884660 6.421159 7.933509 2.460241 4.998575 0.000000 7.677725 7.644429 9.146930 5.435956 4.776906 5.953441 4.956876 7.320256 6.405545 6.028204 5.053034 3.459765 7.215624 6.393597 6.998217 3.904694 2.172245 3.429498 1.095854 2.178635 5.907295 6.166244 4.374739 4.968308 7.620686 8.154182 6.795004 6.784690 6.569329 5.414367 4.259588 4.939599 7.955377 7.798851 6.441991 7.179408 6.537540 8.029820 4.998629 2.460004 4.342397 0.000000 8.632868 8.542641 10.159907 6.187076 5.529144 6.270479 6.275894 7.773708 7.778604 6.226130 6.203535 3.970092 7.490186 7.469130 7.587025 3.445543 3.445727 2.183355 2.183255 1.095375 6.215306 6.049085 6.062052 6.220191 8.120872 8.393706 8.401860 8.123525 6.514705 5.357258 5.327926 6.479793 8.360771 7.750927 7.714922 8.341909 6.964848 8.631013 4.326021 4.325756 2.518604 2.518439 0.000000 0.3986401 0.2450651 0.1858216 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= 245 246 247 248 248 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 13276 LenP2D= 42317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.12D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 245 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1224.71496430142 -1224.77531539078 -0.060351089354 -1225.21448561117 -0.439170220393 -1225.24528081965 -0.030795208480 -1225.33878985862 -0.093509038971 -1225.34028334673 -0.001493488108 -1225.34078364069 -0.000500293963 -1225.34088393421 -0.000100293518 -1225.34089501827 -0.000011084062 -1225.34092574191 -0.000030723643 -1225.34092611048 -0.000000368565 -1225.34092646071 -0.000000350232 -1225.34092697850 -0.000000517789 -1225.34092700482 -0.000000026321 -1225.34092700688 -0.000000002060 -1225.34092700733 -0.000000000447 -1225.34092700732 0.000000000005 -1225.34092700735 -0.000000000031 -1225.34092701 18 1.221800697096e+03 -6.603741963900e+03 2.289891633560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92703558e+00 8.16223336e-01 -3.86587208e-02 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 16 8 8 7 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 -0.086878530 0.054291880 -0.001452215 0.025605144 -0.183875458 0.001961569 0.145986590 0.115127888 0.000489885 -0.009819099 0.000984597 -0.000131260 0.003035946 -0.007733294 0.000076201 -0.011873774 -0.006856554 0.006783383 -0.011796348 -0.006982219 -0.006841011 -0.041511278 0.024818661 0.052386365 -0.040405089 0.023829684 -0.053734116 0.009604373 0.001860432 0.001129767 0.009626700 0.001797790 -0.000939056 0.012031133 0.002029417 0.000110456 0.000720028 0.001548526 0.006040881 0.000847368 0.001366163 -0.006056325 -0.000675314 0.006837280 -0.000032776 0.000274600 0.000931313 0.008293005 0.000446684 0.000760341 -0.008306113 -0.004072350 -0.000965172 0.009009812 -0.003881522 -0.001123265 -0.009095474 -0.009600786 -0.004618283 -0.000051744 0.000241337 0.003748965 -0.001545977 0.007405558 -0.001230590 -0.003856750 0.007319236 -0.001186919 0.004105324 0.000243824 0.003769385 0.001489420 0.003735447 -0.005906735 -0.010017283 0.006634571 -0.006058527 -0.008943330 0.006439310 -0.005877796 0.009189722 0.003538393 -0.005701464 0.010167081 -0.001907676 0.002972149 -0.003783229 -0.001820533 -0.000538484 -0.001908026 -0.001838908 -0.000491760 0.001889433 -0.001985420 0.003068007 0.003663799 -0.000113120 -0.001428958 -0.000974911 -0.001616208 -0.000205231 0.001447465 -0.001580408 -0.000228317 -0.001482149 -0.000142904 -0.001410726 0.001007533 -0.001704350 -0.002004088 -0.000005518 0.000271908 0.000732416 -0.000005012 -0.001160548 -0.000918767 0.001938317 -0.001151863 -0.000962668 -0.001967043 -0.002042297 -0.000918224 0.003993877 -0.001955053 -0.000987852 -0.004016297 -0.004474770 -0.002263545 -0.000027678 0.183875458 0.026737986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1225.42011837239 -1225.42016624670 -0.000047874307 -1225.42016610763 0.000000139074 -1225.42016630042 -0.000000192797 -1225.42016646811 -0.000000167683 -1225.42016648488 -0.000000016771 -1225.42016648605 -0.000000001175 -1225.42016648611 -0.000000000053 -1225.42016648611 -0.000000000005 -1225.42016649 9 1.220111108966e+03 -6.511355459875e+03 2.245078233753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.268609 -18.745044 -18.742946 -14.008576 -9.970641 -9.946084 -9.945982 -9.928618 -9.928586 -9.928350 -9.925774 -9.925695 -9.918522 -9.918451 -9.917675 -9.917546 -9.917455 -9.901866 -9.901797 -9.900353 -7.861684 -5.881651 -5.879770 -5.878284 -0.945973 -0.859486 -0.854753 -0.790431 -0.770098 -0.726863 -0.721885 -0.701254 -0.689925 -0.686473 -0.663968 -0.601902 -0.600040 -0.571027 -0.565900 -0.551232 -0.546773 -0.520571 -0.499849 -0.481128 -0.463175 -0.446060 -0.444465 -0.427600 -0.426787 -0.414544 -0.411207 -0.406291 -0.398613 -0.396327 -0.391322 -0.391211 -0.378481 -0.372850 -0.370201 -0.366333 -0.352535 -0.343831 -0.335866 -0.334507 -0.327061 -0.326605 -0.313787 -0.313269 -0.299579 -0.292761 -0.284663 -0.279201 -0.238596 -0.236960 -0.230790 -0.221686 -0.217378 -0.212418 -0.184436 -0.060628 -0.052794 -0.050765 -0.008341 -0.005467 0.020560 0.050676 0.061812 0.075975 0.078381 0.083379 0.087134 0.090045 0.095968 0.101882 0.105021 0.115236 0.119461 0.120162 0.121639 0.124725 0.130263 0.136368 0.140397 0.143073 0.153155 0.158223 0.163597 0.167424 0.171779 0.179521 0.189228 0.189795 0.193979 0.197882 0.200644 0.204850 0.211140 0.211700 0.222791 0.226570 0.228221 0.242538 0.246492 0.253377 0.262704 0.275772 0.278803 0.281344 0.286025 0.286896 0.299770 0.301008 0.309150 0.311755 0.327393 0.332330 0.339211 0.340541 0.353283 0.359459 0.362653 0.367836 0.371393 0.385825 0.388981 0.399173 0.403636 0.410966 0.417135 0.424063 0.430133 0.443364 0.447913 0.448317 0.452366 0.466964 0.469359 0.483012 0.492812 0.510873 0.514351 0.516142 0.518769 0.528542 0.561466 0.568341 0.586828 0.590387 0.610810 0.622200 0.624953 0.648748 0.651879 0.655171 0.682054 0.698443 0.732888 0.748456 0.755889 0.756528 0.766212 0.786641 0.809845 0.830990 0.839807 0.862492 0.866100 0.887731 0.902327 0.907140 0.919798 0.938108 0.941173 0.951713 0.955400 0.979698 0.982692 0.986769 1.007212 1.015931 1.043778 1.059235 1.071159 1.081289 1.089371 1.095245 1.110366 1.124884 1.142937 1.150250 1.164076 1.169762 1.188960 1.210447 1.213577 1.234164 1.250312 1.261941 1.271350 1.298800 1.322642 1.381972 1.399371 1.407854 1.432571 1.476410 1.477902 1.511760 1.532857 1.625900 5.107458 5.146305 5.158011 7.370371 22.323251 22.477890 22.529701 22.540907 22.553327 22.578660 22.590845 22.598858 22.624111 22.644678 22.670764 22.671523 22.673054 22.686174 22.715848 22.772171 31.582779 41.441000 41.452788 191.606390 121.097881 29.119645 29.119928 22.048656 15.960405 15.954193 15.954220 15.954981 15.957691 15.957734 15.955849 15.956072 15.955283 15.954955 15.955890 15.954262 15.954439 15.957526 15.957566 15.958208 18.404338 17.466753 17.472107 17.474876 2.567376 1.673590 2.793251 1.491022 1.512202 1.576523 1.393756 1.639123 1.465243 1.577274 1.868175 1.763211 1.361774 1.716226 1.442499 1.495875 1.696477 1.361634 1.138617 1.048707 1.337622 1.150506 1.250478 1.431798 1.339248 1.179829 1.262482 1.301012 1.495788 1.109707 1.232096 1.280926 1.508403 1.257006 1.336267 1.857716 1.187105 1.647204 1.065217 1.265095 1.349221 1.329274 1.178585 1.373117 1.426405 1.126993 1.374394 1.407754 1.144237 1.211076 2.166461 2.254447 2.334215 2.085554 1.712303 2.996937 1.593669 1.385483 2.559490 2.336594 2.479736 1.440035 1.417885 1.371544 1.234455 1.408563 1.171266 1.213970 1.395461 1.125776 1.513972 1.093524 1.123060 1.148394 1.318435 1.157420 1.228169 1.135173 1.738278 1.287411 1.285947 1.294623 1.600989 1.255967 1.388007 1.185982 1.486639 1.454468 1.597134 1.465888 1.214597 1.502702 1.276016 1.285313 1.411156 1.127483 1.423086 1.149608 1.444004 1.291239 1.532251 1.353994 1.398159 1.512751 1.593239 1.567241 1.565350 1.530696 1.479861 1.546267 1.602859 1.465647 1.883042 1.907269 1.633837 2.001220 1.959983 1.857307 1.753804 1.778438 2.353534 1.990442 2.189461 2.154840 2.009365 2.291659 2.477783 2.246292 2.103899 2.142325 1.970919 2.079095 2.258562 2.196362 2.183682 2.164829 2.435777 2.039853 1.947556 2.269056 1.885151 1.987035 1.794215 2.306340 3.187460 2.094488 2.496108 2.003367 1.896590 2.512200 2.259008 2.789513 2.425936 2.585542 2.383596 2.670563 2.038311 2.712102 2.552257 2.482664 2.810559 2.398143 2.848495 2.688924 2.821160 2.743101 2.873348 3.035147 3.028883 2.864617 2.974735 3.091447 2.972594 3.128225 3.062171 2.983804 2.793729 3.137641 2.906675 2.836113 2.748871 2.696456 2.646314 2.673454 2.617134 2.735134 2.751012 2.643987 2.870068 2.732866 2.765775 2.764828 2.941597 3.201985 2.729625 2.883130 2.995002 3.268726 3.696316 2.825886 2.891946 3.538079 3.286518 2.977356 4.511186 4.418820 13.889695 13.808419 13.888446 29.722081 57.408413 57.413153 57.414938 57.407807 57.408273 57.408558 57.412564 57.392399 57.388978 57.402966 57.394897 57.369261 57.393088 57.393613 57.392419 57.382022 80.069488 105.856667 105.854761 495.340257 1.220111108966D+03 PT7456.600S 2017-11-20T17:32:06.000+01:00 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 S O O N 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 1.180807 -0.611149 -0.612975 -0.162147 0.302352 -0.522535 -0.522740 -0.688396 -0.688333 -0.374077 -0.374302 0.473627 -0.410841 -0.410824 -0.411246 -0.339538 -0.339548 -0.295669 -0.295734 -0.240448 0.285597 0.205656 0.205724 0.285634 0.284239 0.299612 0.299602 0.284210 0.201189 0.217500 0.217536 0.201259 0.205905 0.197573 0.197570 0.205918 0.197538 0.220933 0.214469 0.214467 0.232519 0.232513 0.236555 0.00000 -9.94608 -9.94598 -9.92862 -9.92859 -9.92835 -9.92577 -9.92570 -9.91852 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0.00057 -0.09301 -0.00271 0.02310 -0.03499 0.03472 -0.00125 0.00426 -0.00044 0.00083 -0.08636 -0.04526 0.01148 0.00436 -0.00553 -0.00710 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 0.74103 1.22738 0.97758 1.00582 1.13352 0.58999 1.79684 1.79617 1.79879 0.20914 0.20816 0.20978 0.69790 0.70054 0.71518 0.40883 0.27721 0.53624 1.13287 0.85895 0.97482 1.02538 1.22149 0.79477 1.24266 0.51463 0.28413 0.53034 1.13288 0.85891 0.97739 1.02508 0.97169 1.04474 1.24004 0.36900 0.42362 0.52357 1.15943 0.83077 0.81976 0.85363 1.17423 0.91397 0.90501 0.36401 0.11771 0.03295 1.17445 0.81379 0.72323 0.59974 0.86570 0.77992 0.87920 -0.03503 -0.14486 0.00771 1.17425 0.81413 0.71823 0.66520 0.85469 0.92297 0.89740 0.08548 0.24451 0.14987 1.17425 0.81414 0.71823 0.66531 0.85336 0.92270 0.89931 0.08164 0.24352 0.15288 1.17436 0.81400 0.72050 0.78974 0.84487 0.94637 0.84179 0.08125 0.21364 0.20373 1.17436 0.81400 0.72021 0.79186 0.84890 0.94743 0.83663 0.08353 0.21481 0.19996 1.17431 0.81417 0.72930 0.65004 0.91175 0.88349 0.83915 0.20263 0.07132 0.10240 1.17431 0.81417 0.72932 0.64977 0.91198 0.88533 0.83707 0.20221 0.07161 0.09922 1.17441 0.81387 0.74932 0.43004 0.87837 0.78019 0.91636 -0.05750 0.14770 -0.29357 1.17429 0.81421 0.72266 0.63171 0.91502 0.85346 0.89113 0.18930 0.06364 0.14687 1.17429 0.81421 0.72267 0.63145 0.91496 0.85317 0.89153 0.18913 0.06306 0.14802 1.17430 0.81427 0.72407 0.61496 0.89861 0.90533 0.85252 0.16506 0.20018 0.05643 1.17437 0.81400 0.75083 0.55391 0.89965 0.78872 0.93022 0.05572 0.21785 0.16471 1.17437 0.81400 0.75059 0.55723 0.90032 0.78808 0.93018 0.05813 0.21628 0.16460 1.17441 0.81409 0.75296 0.54749 0.89523 0.77801 0.93352 0.07980 0.21296 0.08867 1.17441 0.81409 0.75305 0.54665 0.89396 0.77864 0.93387 0.07121 0.21847 0.09017 1.17442 0.81415 0.75521 0.54228 0.91004 0.78270 0.91149 0.15507 0.22465 -0.02924 0.50598 0.20484 0.51496 0.26420 0.51503 0.26606 0.50602 0.20554 0.50354 0.20755 0.50578 0.21015 0.50580 0.21046 0.50325 0.20769 0.52147 0.27062 0.51168 0.27785 0.51143 0.27913 0.52147 0.27168 0.51206 0.28512 0.51336 0.28923 0.51336 0.28920 0.51211 0.28525 0.51277 0.29344 0.51524 0.26338 0.51935 0.26944 0.51933 0.26972 0.51619 0.25533 0.51615 0.25550 0.51550 0.25101 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 S O O N 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 0.969894 -0.580043 -0.566919 -0.171466 0.336156 -0.526743 -0.525331 -0.630260 -0.631695 -0.378559 -0.374981 0.460797 -0.402269 -0.402496 -0.405740 -0.349979 -0.353754 -0.277138 -0.274510 -0.240762 0.289183 0.220842 0.218909 0.288438 0.288912 0.284071 0.283741 0.289065 0.207910 0.210476 0.209444 0.206853 0.202820 0.197412 0.197444 0.202641 0.193785 0.221378 0.211207 0.210953 0.228483 0.228349 0.233483 0.00000 -3.04162602e+00 9.26005332e-01 -3.89670050e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7310 2.3537 -0.0990 8.0820 -164.6180 -134.9400 -114.2766 9.3509 -0.6949 0.4581 -26.6732 3.0049 23.6683 9.3509 -0.6949 0.4581 -321.0516 37.1700 -0.3240 -67.5312 -3.0230 -2.4793 -20.0227 -12.3068 -1.9534 -0.2204 -5540.4762 -2825.4360 -958.9763 99.0133 -36.6222 -32.5292 4.1572 -17.1247 2.7561 -1308.5677 -846.6229 -616.7441 3.5489 -4.4776 -20.1964 0 -1225.4201665 9.554E-9 2.626E-5 -19.8308372,2.2340414,17.5967958,6.9521698,-0.5166628,0.3405495 C01 [X(C16H23N1O2S1)] -3.041626 0.9260053 -0.038967 @ 0.000066001 -0.000024123 -0.000003170 -0.000012546 -0.000001377 -0.000001153 -0.000022190 -0.000002344 0.000001655 -0.000010426 -0.000014894 0.000029768 0.000023004 0.000060203 -0.000011311 0.000015212 0.000005399 0.000021917 0.000016385 0.000015952 -0.000022097 -0.000086374 0.000037348 0.000036101 -0.000051991 0.000043990 -0.000034968 0.000034772 -0.000018333 -0.000008445 0.000011910 0.000006047 -0.000019235 0.000007233 -0.000058332 -0.000024691 -0.000002409 0.000002466 0.000020456 0.000001115 -0.000008248 0.000001825 0.000009383 -0.000018022 -0.000008568 -0.000041027 0.000036742 -0.000034349 -0.000025790 0.000023528 0.000021219 0.000006802 0.000010144 0.000016140 -0.000019935 0.000016247 -0.000027028 -0.000004407 -0.000001644 -0.000016676 -0.000004883 -0.000008073 0.000009916 0.000068468 -0.000027580 -0.000036126 0.000108422 0.000035112 0.000066480 -0.000012501 -0.000019350 -0.000011529 0.000016229 -0.000017198 0.000002191 0.000011787 -0.000019357 -0.000014611 0.000013931 -0.000016300 0.000018165 0.000005012 -0.000024065 0.000009738 -0.000005727 0.000035930 -0.000008633 -0.000019606 -0.000065978 0.000022669 0.000002762 -0.000021970 0.000006614 0.000001406 0.000008132 0.000003332 0.000005184 -0.000003131 0.000004027 0.000000899 0.000006764 -0.000003116 0.000000816 0.000004131 0.000000764 0.000009070 -0.000004464 -0.000005206 -0.000005292 0.000000167 0.000002043 0.000005142 0.000010135 -0.000005046 -0.000023962 0.000048597 0.000016955 -0.000064988 -0.000035278 -0.000018854 -0.000010373 0.000002524 0.000005512 -0.000003903 0.000000256 -0.000002050 -0.000012614 0.000000248 -0.000000626 270.24169999999987 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,6,7,10,11,8,9,12,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,18.1,19.1/rA:43SO1O1NCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1s6;s1s7;s4;s4;s5;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000210770 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,6,7,10,11,8,9,12,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,18.1,19.1/rA:43SO1O1NCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1s6;s1s7;s4;s4;s5;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20082.inp" -scrdir="/scratch/" chk=000210770-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 000210770 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 32 16 16 14 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 31.9720718 15.9949146 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000507 0.000108 0.104994 0.026286 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.175444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1820.7459033947 254 584 254 79 79 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,6,7,10,11,8,9,12,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,18.1,19.1/rA:43SO1O1NCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1s6;s1s7;s4;s4;s5;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.642878 0.000000 1.635955 2.860884 0.000000 3.859274 4.916558 4.832107 0.000000 3.333997 3.924025 4.708552 1.520540 0.000000 2.816529 3.242378 4.207002 2.521332 1.568481 0.000000 2.817220 3.242938 4.207746 2.517631 1.568340 2.517362 0.000000 1.925058 2.876712 2.924190 2.982889 2.615361 1.531296 3.108935 0.000000 1.924832 2.876653 2.924368 2.978365 2.614370 3.107447 1.531291 2.906214 0.000000 4.839457 5.899873 5.688315 1.492714 2.546359 2.999811 3.890549 3.444182 4.352280 0.000000 4.855659 5.909859 5.710801 1.493127 2.542996 3.892659 3.001703 4.365794 3.458781 2.439261 0.000000 4.753619 5.000793 6.219421 2.545919 1.561411 2.562169 2.565576 3.960177 3.962221 3.119138 3.104163 0.000000 5.603143 6.909858 6.071012 2.502810 3.887506 4.314851 4.990838 4.330117 5.099576 1.544158 2.921648 4.583416 0.000000 5.619594 6.920393 6.095199 2.503420 3.885641 4.998667 4.310985 5.119067 4.336753 2.921005 1.544016 4.572406 2.521234 0.000000 6.357160 7.686542 6.797682 2.967464 4.450810 5.298169 5.294504 5.419929 5.415179 2.543528 2.544602 4.991374 1.543550 1.543629 0.000000 5.614135 5.774124 7.065477 3.372177 2.602693 2.963853 3.861519 4.433478 5.169658 3.326284 4.104448 1.423100 4.824117 5.407429 5.448522 0.000000 5.597129 5.734120 7.058107 3.408811 2.605867 3.845168 2.951590 5.162051 4.430751 4.167322 3.365581 1.422636 5.473273 4.868902 5.515087 2.424707 0.000000 6.963231 6.992905 8.448330 4.602113 3.908860 4.350181 5.008695 5.836005 6.416448 4.458756 5.060992 2.476041 5.851713 6.336615 6.308380 1.411848 2.809075 0.000000 6.949618 6.959859 8.442319 4.629345 3.911130 4.994391 4.343971 6.408806 5.835896 5.119012 4.481105 2.475836 6.399285 5.882665 6.366449 2.808925 1.412101 2.431967 0.000000 7.553997 7.524678 9.070640 5.132555 4.433903 5.209542 5.214661 6.703771 6.708158 5.251952 5.230041 2.874732 6.575458 6.555923 6.735229 2.450728 2.450876 1.412197 1.412050 0.000000 2.932845 2.750611 4.472870 3.465099 2.182626 1.106684 2.677269 2.165698 3.398113 4.043731 4.701339 2.805104 5.407790 5.932774 6.336342 3.163745 3.930245 4.409226 4.989524 5.197155 0.000000 3.781673 4.184155 5.030252 2.876449 2.224776 1.103015 3.498603 2.127915 4.153291 2.785680 4.292828 2.763229 4.135869 5.304422 5.292598 2.618377 4.173936 3.954492 5.122151 5.045462 1.761786 0.000000 3.781233 4.185748 5.028868 2.867801 2.224289 3.498800 1.103079 4.153528 2.125895 4.291317 2.778717 2.770634 5.292442 4.118410 5.282081 4.186869 2.621541 5.136608 3.961880 5.057722 3.668021 4.379271 0.000000 2.935705 2.753443 4.475330 3.463773 2.184235 2.680467 1.106666 3.402490 2.166099 4.703571 4.042437 2.808825 5.929687 5.403170 6.334139 3.970711 3.121846 5.022918 4.380795 5.201880 2.364224 3.669404 1.762919 0.000000 2.434590 3.755718 2.969856 2.626011 2.859844 2.221607 3.456158 1.100307 3.049101 2.937997 3.944062 4.283750 3.491205 4.399932 4.597637 4.785971 5.456752 6.190513 6.724307 7.047145 3.111878 2.616338 4.360760 4.034721 0.000000 2.439493 3.048291 3.162586 4.004728 3.582795 2.210844 4.091306 1.101528 3.858707 4.226615 5.428710 4.768693 5.049586 6.124823 6.283376 5.013629 6.033782 6.370896 7.203739 7.358733 2.541958 2.472624 5.169188 4.195677 1.824634 0.000000 2.439152 3.048665 3.162260 3.999327 3.582083 4.090235 2.210886 3.858748 1.101559 5.415582 4.240175 4.772104 6.102786 5.052910 6.276434 6.049104 5.005480 7.219035 6.367491 7.365995 4.191639 5.168884 2.471256 2.541721 4.052315 4.705910 0.000000 2.434981 3.756071 2.971363 2.619146 2.857231 3.453552 2.220552 3.048533 1.100369 3.923807 2.958016 4.283755 4.372898 3.502434 4.590788 5.445579 4.800323 6.716143 6.203085 7.049307 4.029985 4.360434 2.611471 3.111640 2.781814 4.052220 1.824978 0.000000 4.581216 5.551503 5.434251 2.131789 2.711637 2.538576 4.135629 2.886182 4.542037 1.103053 3.400021 3.362321 2.168417 3.923489 3.491299 3.303458 4.633869 4.524371 5.573485 5.539485 3.580519 2.048666 4.766695 4.779010 2.495613 3.452337 5.642331 4.241568 0.000000 5.711843 6.599878 6.699886 2.163074 2.917796 3.533139 4.344774 4.310476 5.094767 1.117508 2.717193 2.894763 2.180993 3.330010 2.818411 2.818338 3.809732 3.695900 4.500271 4.463309 4.442083 3.156078 4.590040 5.073729 3.964731 5.052210 6.121351 4.771069 1.788215 0.000000 5.723980 6.606256 6.718278 2.162940 2.912200 4.337251 3.540653 5.097970 4.328880 2.718805 1.117489 2.874973 3.334731 2.182350 2.823627 3.726936 2.874663 4.421985 3.729991 4.434197 5.063132 4.577058 3.164991 4.443767 4.780685 6.121986 5.073535 3.987281 3.724100 2.516634 0.000000 4.609814 5.569523 5.473291 2.131951 2.706834 4.140469 2.540917 4.564537 2.914016 3.399785 1.102977 3.340024 3.922706 2.167680 3.491592 4.580474 3.315304 5.519071 4.521403 5.505917 4.777224 4.769225 2.033645 3.576712 4.272344 5.664474 3.478410 2.535125 4.240096 3.723659 1.787553 0.000000 5.108408 6.549509 5.316068 2.768290 4.114273 4.328582 5.027860 3.952750 4.813605 2.174839 3.345076 5.115732 1.107775 2.812154 2.180371 5.472408 6.070671 6.632401 7.135777 7.392924 5.429591 4.278938 5.444872 5.969623 2.951295 4.610489 5.785450 3.990791 2.478005 3.093205 4.031028 4.166035 0.000000 6.453123 7.709735 6.896275 3.449833 4.699146 4.940056 5.943203 4.984958 6.119410 2.172267 3.916640 5.216640 1.107087 3.492747 2.195505 5.175002 6.165128 6.078703 6.943791 6.915299 6.018172 4.530792 6.283236 6.817651 4.178311 5.542395 7.149337 5.431689 2.485111 2.482019 4.140039 4.963018 1.786323 0.000000 6.477863 7.726010 6.933306 3.450304 4.696119 5.949417 4.939872 6.141578 5.002113 3.915256 2.172025 5.199342 3.492622 1.107076 2.195460 6.088995 5.216446 6.866090 6.103524 6.882395 6.818527 6.290303 4.516951 6.014676 5.462431 7.173553 5.558360 4.203624 4.962905 4.133689 2.482048 2.485513 3.837390 4.352318 0.000000 5.128896 6.562784 5.346351 2.770288 4.113965 5.044405 4.318163 4.845008 3.951898 3.346341 2.174446 5.106724 2.812478 1.107776 2.180066 6.019554 5.504272 7.086345 6.653167 7.375711 5.979717 5.469849 4.248095 5.420544 4.032114 5.822499 4.601596 2.954699 4.169741 4.028620 3.093795 2.475337 2.650272 3.837388 1.786202 0.000000 7.098201 8.302780 7.702877 3.406309 4.743211 5.693409 5.696186 6.070197 6.072685 2.832296 2.834396 4.933218 2.179786 2.179939 1.109674 5.240426 5.319614 5.878492 5.949711 6.216539 6.679070 5.576807 5.578272 6.681782 5.361852 6.931072 6.934435 5.362878 3.826017 2.650945 2.657944 3.828446 3.093068 2.496998 2.496757 3.092865 0.000000 7.045066 8.474002 7.265949 3.957977 5.469428 6.233066 6.226438 6.169215 6.160893 3.508416 3.509026 6.089157 2.193964 2.193886 1.105887 6.532442 6.597261 7.380862 7.438791 7.808368 7.295653 6.223090 6.207026 7.291000 5.240361 6.977118 6.964752 5.229766 4.336505 3.836919 3.841742 4.335925 2.501370 2.564931 2.564974 2.500328 1.781710 0.000000 5.450533 5.668950 6.815734 3.464123 2.820795 2.641604 4.238924 3.988769 5.347377 3.104452 4.490322 2.192760 4.574057 5.638715 5.480362 1.094513 3.430719 2.151283 3.902786 3.424709 2.945646 1.928507 4.780153 4.359210 4.341469 4.392858 6.312113 5.565355 2.740818 2.744699 4.286589 5.081521 5.137594 4.786263 6.455354 6.151279 5.372305 6.508830 0.000000 5.419395 5.595471 6.802540 3.529054 2.826671 4.215648 2.612104 5.337313 3.980359 4.580334 3.201019 2.192452 5.740666 4.675067 5.600081 3.430775 1.094331 3.902735 2.151098 3.424460 4.295887 4.766731 1.920467 2.859388 5.586707 6.290298 4.370513 4.369510 5.148685 4.399678 2.874865 2.804651 6.231124 6.566028 4.893503 5.212877 5.511694 6.626644 4.360224 0.000000 7.699778 7.698234 9.156868 5.394383 4.773569 4.969421 5.972574 6.408032 7.330213 5.004584 5.950729 3.460018 6.331203 7.125957 6.903410 2.172018 3.904838 1.095849 3.429498 2.178809 5.015869 4.370210 6.182459 5.955425 6.764981 6.804764 8.175000 7.607006 4.923297 4.188264 5.311724 6.502616 7.135139 6.379913 7.691232 7.884659 6.421159 7.933510 2.460240 4.998575 0.000000 7.677725 7.644429 9.146931 5.435956 4.776906 5.953441 4.956876 7.320256 6.405544 6.028204 5.053034 3.459764 7.215623 6.393596 6.998216 3.904693 2.172245 3.429498 1.095854 2.178635 5.907296 6.166243 4.374739 4.968307 7.620686 8.154182 6.795004 6.784690 6.569329 5.414367 4.259588 4.939600 7.955377 7.798850 6.441991 7.179408 6.537540 8.029820 4.998629 2.460004 4.342397 0.000000 8.632868 8.542642 10.159908 6.187076 5.529144 6.270480 6.275894 7.773709 7.778604 6.226131 6.203535 3.970092 7.490187 7.469130 7.587025 3.445543 3.445727 2.183355 2.183255 1.095375 6.215306 6.049085 6.062052 6.220191 8.120873 8.393706 8.401860 8.123525 6.514705 5.357259 5.327926 6.479794 8.360772 7.750926 7.714922 8.341909 6.964849 8.631013 4.326021 4.325756 2.518604 2.518439 0.000000 C16H23NO2S 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 0 270.24169999999987 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,6,7,10,11,8,9,12,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,18.1,19.1/rA:43SO1O1NCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s5;s1s6;s1s7;s4;s4;s5;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3986401 0.2450651 0.1858216 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= 14535 NPrTT= 72119 LenC2= 13276 LenP2D= 42317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.12D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1224.76174753313 -1224.50569901811 0.256048515022 -1225.05509227705 -0.549393258940 -1224.81602213482 0.239070142230 -1225.35173758126 -0.535715446445 -1225.36519015135 -0.013452570082 -1225.41829438229 -0.053104230949 -1225.41985418390 -0.001559801610 -1225.42012699455 -0.000272810644 -1225.42014921337 -0.000022218823 -1225.42015465429 -0.000005440920 -1225.42017958652 -0.000024932232 -1225.42017854095 0.000001045575 -1225.42018015937 -0.000001618424 -1225.42018020988 -0.000000050507 -1225.42018047564 -0.000000265757 -1225.42018048170 -0.000000006069 -1225.42018048217 -0.000000000468 -1225.42018048222 -0.000000000046 -1225.42018048228 -0.000000000060 -1225.42018048 20 1.220111003375e+03 -6.511355236907e+03 2.245078149655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713419. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.66D+02 7.55D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.74D+02 3.97D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.60D-01 1.69D-01. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.10D-04 2.67D-03. 78 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 7.03D-08 2.33D-05. 9 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 6.09D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.72D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 605 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.803 -21.300 186.333 -0.324 -1.130 181.790 422.063 -60.995 344.733 -1.196 -3.656 369.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4939.900S 2017-11-20T17:52:53.000+01:00 -88.26862 -18.74505 -18.74295 -14.00857 -9.97065 -9.94608 -9.94598 -9.92862 -9.92858 -9.92835 -9.92578 -9.92570 -9.91852 -9.91844 -9.91768 -9.91753 -9.91744 -9.90186 -9.90180 -9.90035 -7.86169 -5.88166 -5.87978 -5.87829 -0.94598 -0.85949 -0.85476 -0.79043 -0.77010 -0.72686 -0.72188 -0.70125 -0.68992 -0.68647 -0.66397 -0.60190 -0.60004 -0.57103 -0.56590 -0.55123 -0.54677 -0.52057 -0.49985 -0.48113 -0.46318 -0.44605 -0.44446 -0.42760 -0.42679 -0.41454 -0.41120 -0.40629 -0.39861 -0.39632 -0.39132 -0.39121 -0.37848 -0.37285 -0.37020 -0.36633 -0.35253 -0.34383 -0.33586 -0.33450 -0.32706 -0.32660 -0.31379 -0.31327 -0.29958 -0.29276 -0.28466 -0.27920 -0.23859 -0.23697 -0.23079 -0.22169 -0.21738 -0.21242 -0.18444 -0.06063 -0.05279 -0.05077 -0.00834 -0.00547 0.02053 0.05067 0.06181 0.07597 0.07838 0.08339 0.08713 0.09003 0.09597 0.10188 0.10502 0.11523 0.11947 0.12016 0.12164 0.12472 0.13027 0.13637 0.14040 0.14307 0.15315 0.15823 0.16360 0.16742 0.17178 0.17953 0.18923 0.18979 0.19398 0.19788 0.20065 0.20485 0.21114 0.21171 0.22275 0.22657 0.22822 0.24253 0.24649 0.25339 0.26270 0.27579 0.27883 0.28133 0.28604 0.28690 0.29977 0.30102 0.30915 0.31175 0.32741 0.33233 0.33922 0.34056 0.35330 0.35946 0.36269 0.36788 0.37140 0.38581 0.38899 0.39918 0.40367 0.41097 0.41713 0.42406 0.43013 0.44336 0.44790 0.44830 0.45234 0.46697 0.46934 0.48300 0.49283 0.51087 0.51436 0.51617 0.51877 0.52856 0.56144 0.56837 0.58686 0.59038 0.61081 0.62220 0.62495 0.64881 0.65191 0.65516 0.68201 0.69844 0.73285 0.74845 0.75589 0.75651 0.76622 0.78663 0.80982 0.83098 0.83979 0.86249 0.86605 0.88772 0.90232 0.90714 0.91980 0.93810 0.94117 0.95174 0.95538 0.97971 0.98269 0.98679 1.00721 1.01592 1.04378 1.05925 1.07116 1.08131 1.08937 1.09524 1.11036 1.12489 1.14292 1.15024 1.16407 1.16977 1.18895 1.21047 1.21359 1.23417 1.25030 1.26195 1.27136 1.29881 1.32264 1.38196 1.39936 1.40785 1.43257 1.47641 1.47790 1.51177 1.53287 1.62592 5.10746 5.14630 5.15798 7.37035 22.32325 22.47789 22.52970 22.54091 22.55333 22.57866 22.59085 22.59886 22.62411 22.64468 22.67076 22.67152 22.67306 22.68618 22.71584 22.77217 31.58278 41.44099 41.45278 191.60638 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 S O O N 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 0.969592 -0.579956 -0.566912 -0.171168 0.335426 -0.526779 -0.525181 -0.629987 -0.631434 -0.378652 -0.375173 0.461192 -0.402088 -0.402319 -0.405859 -0.349933 -0.353829 -0.277209 -0.274555 -0.240842 0.289220 0.220861 0.218913 0.288454 0.288833 0.284043 0.283703 0.288980 0.207886 0.210499 0.209496 0.206875 0.202778 0.197382 0.197419 0.202605 0.193806 0.221376 0.211214 0.210980 0.228486 0.228357 0.233502 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 S O O N C C C C C C C C C C C C C C C C 0.969592 -0.579956 -0.566912 -0.171168 0.335426 -0.016698 -0.017814 -0.057112 -0.058752 0.039734 0.041197 0.461192 -0.001928 -0.002295 0.009323 -0.138719 -0.142849 -0.048724 -0.046198 -0.007340 0.00000 2.96291651e+00 1.15415383e+00 5.26800370e-03 2.36802693e+02 -2.13003681e+01 1.86332849e+02 -3.23917418e-01 -1.13012453e+00 1.81789830e+02 -10.6622 -0.0018 -0.0010 -0.0005 1.2894 6.9560 17.5518 39.6307 53.5694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9409 39.4671 53.4981 67.9158 101.8354 111.3026 137.1537 150.7735 203.7055 213.6465 215.6769 230.3837 270.9104 281.4310 297.9400 310.1947 313.7284 331.5850 360.4175 393.3429 399.1437 406.4861 424.5661 442.9791 465.6428 479.1767 504.5887 518.0518 568.1473 592.3627 619.1166 627.4551 671.1916 701.4578 755.1545 783.5792 797.4525 801.8283 802.6122 845.0827 845.8396 855.4015 863.3821 905.0963 910.2509 918.9532 935.4620 941.8550 953.0402 955.5046 972.4987 990.6704 996.1392 1006.9923 1029.9466 1033.1699 1054.8555 1065.6862 1069.3380 1073.8176 1089.1068 1109.9676 1117.7854 1131.8583 1145.2724 1147.9456 1165.4373 1176.0432 1185.4569 1204.0246 1211.2885 1236.1009 1242.4846 1260.9036 1268.8804 1278.0049 1291.6004 1313.4403 1319.5037 1329.4839 1336.4614 1341.1637 1349.2825 1351.8409 1359.6578 1371.4453 1375.4045 1394.2208 1404.2079 1433.0436 1450.8186 1457.3828 1459.5844 1466.6414 1470.2442 1476.0785 1482.5042 1487.4980 1586.5401 1609.2535 2877.4367 2883.8779 2970.5185 2982.1744 2982.5492 3007.8874 3012.1693 3037.8783 3041.9610 3048.0622 3049.8450 3051.2286 3052.6558 3058.1720 3064.1988 3068.5479 3124.9362 3131.8813 3142.0569 3143.4500 3148.2436 3153.9413 3167.5892 3.4771 6.0176 4.4976 2.9176 5.1200 4.2931 5.0240 4.5071 3.6034 4.1512 2.2546 3.7633 2.9405 3.3259 3.4430 2.0808 2.8531 7.4908 2.9556 2.2357 2.7873 3.3690 3.5531 2.9187 2.4185 3.2530 2.1822 3.9384 2.5940 3.5253 6.4050 3.3129 3.8184 1.6158 2.3396 4.3155 1.7956 3.6457 1.4883 1.6571 1.4863 2.3358 1.8575 2.1521 4.6062 1.6373 1.7371 2.9446 3.2225 1.3212 1.3961 5.8256 1.3136 2.5539 2.4185 2.1738 2.4105 2.0322 1.8226 2.1405 1.6581 1.2009 2.6794 1.7973 2.1767 1.2097 2.0824 1.0643 1.6514 1.4360 1.2148 1.3705 1.8684 1.2642 1.1684 1.2711 1.2799 1.2361 1.3923 1.2823 1.4302 1.4635 1.4780 1.4683 1.4464 1.3394 4.6158 1.1065 1.0959 2.2472 1.0892 1.0750 1.0869 1.0908 1.0769 1.0905 1.1335 1.8780 5.6054 5.9865 1.0712 1.0698 1.0635 1.0600 1.0622 1.0619 1.0621 1.0962 1.1017 1.0680 1.0617 1.0986 1.0812 1.0927 1.0923 1.0934 1.0844 1.0873 1.1094 1.1101 1.0912 1.0944 1.1008 0.0001 0.0055 0.0076 0.0079 0.0313 0.0313 0.0557 0.0604 0.0881 0.1116 0.0618 0.1177 0.1272 0.1552 0.1801 0.1180 0.1655 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