Gaussian 09 GINC-KIMIK2125 CBGUSER 000037323 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 386.31539999999967 0 1 AuxInfo=1/0/N:27,28,22,24,23,25,15,17,16,18,13,21,11,12,26,9,10,8,20,19,14,29,7,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:50SOOOO1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1;s8;s2s11;s9;s10;s9;s10;s3s14;s6s12;s13s19;s15;s16;s17;s18;s2s3;s22s24;s23s25;s4s5s20;s11;s12;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s28;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10134.inp" -scrdir="/scratch/" chk=000037323.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037323 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 32 16 16 16 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 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 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 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 0 0 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 7 12 14 26 19 26 29 50 29 20 48 49 8 9 10 11 13 15 17 16 18 14 30 20 31 32 21 33 19 22 34 23 35 24 36 25 37 21 29 38 39 27 40 28 41 27 42 28 43 44 45 46 47 1.9778 1.791 1.3609 1.4422 1.3609 1.4421 1.357 0.9809 1.2255 1.4643 1.0198 1.0196 1.4922 1.5879 1.588 1.397 1.406 1.3494 1.3493 1.3493 1.3493 1.3798 1.0827 1.5298 1.0906 1.0909 1.3969 1.0806 1.3761 1.3949 1.0776 1.3948 1.0794 1.3951 1.0821 1.3949 1.0837 1.3797 1.5173 1.0966 1.0842 1.3947 1.0862 1.3947 1.0863 1.3949 1.0862 1.3949 1.0861 1.096 1.0961 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 19 29 20 20 48 1 1 1 8 8 9 7 7 11 7 7 15 7 7 16 8 8 14 1 1 1 20 20 31 8 8 21 2 2 11 9 9 22 10 10 23 9 9 24 10 10 25 3 3 14 6 6 6 12 12 29 13 13 19 15 15 27 16 16 28 17 17 27 18 18 28 2 2 2 3 3 44 22 22 24 23 23 25 4 4 5 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 12 26 26 50 48 49 49 8 9 10 9 10 10 11 13 13 15 17 17 16 18 18 14 30 30 20 31 32 31 32 32 21 33 33 11 19 19 22 34 34 23 35 35 24 36 36 25 37 37 14 21 21 12 29 38 29 38 38 19 39 39 27 40 40 28 41 41 27 42 42 28 43 43 3 44 45 44 45 45 24 46 46 25 47 47 5 20 20 93.2069 101.0096 101.0093 111.905 109.8499 109.498 105.7661 108.3646 104.5744 103.9812 114.8144 114.5937 109.4438 119.7616 119.6451 120.5933 116.4514 116.458 127.0906 116.4485 116.4587 127.0929 117.6475 124.9554 117.2959 111.9551 114.6946 108.4326 107.7889 104.5119 108.9413 120.6059 124.0111 115.3821 125.9248 112.3203 121.7549 116.4554 127.3104 116.2142 116.4563 129.2649 113.8917 116.4462 126.5354 116.9769 116.4484 125.1055 118.3538 112.3235 125.9308 121.7457 110.0144 107.5263 107.9455 112.2678 110.0476 108.9122 117.6527 120.8945 121.4527 120.0024 120.0582 119.9383 119.9981 120.1134 119.8708 119.9978 120.0449 119.9551 119.9995 120.0154 119.9796 113.3373 108.675 108.6736 108.6723 108.6705 108.7233 120.0077 119.9956 119.9963 120.0049 120.0013 119.9916 122.8188 113.8018 123.3578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 26 26 14 14 14 26 26 19 19 19 50 50 48 48 48 49 49 49 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 7 7 13 13 7 7 11 11 7 7 17 17 7 7 15 15 7 7 18 18 7 7 16 16 8 8 30 30 1 1 1 31 31 31 32 32 32 8 8 33 33 2 2 11 11 9 9 34 34 10 10 35 35 9 9 36 36 10 10 37 37 3 3 14 14 6 6 12 12 38 38 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 7 7 12 12 12 14 14 26 26 26 19 19 26 26 26 29 29 20 20 20 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 29 29 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 8 9 10 20 31 32 11 19 3 44 45 14 21 2 44 45 5 20 12 29 38 12 29 38 11 13 11 13 11 13 15 17 15 17 15 17 16 18 16 18 16 18 14 30 14 30 21 33 21 33 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 2 19 2 19 6 29 38 6 29 38 6 29 38 19 39 19 39 3 21 3 21 27 40 27 40 28 41 28 41 27 42 27 42 28 43 28 43 13 39 13 39 4 5 4 5 4 5 24 46 24 46 25 47 25 47 22 46 22 46 23 47 23 47 57.0987 -179.9984 -65.2152 -179.9965 56.779 -65.2163 -179.9609 -0.0353 0.0456 120.9684 -120.8741 0.0142 179.9525 -0.0377 -120.9621 120.8836 0.5948 178.9563 -56.6095 65.9352 -176.7063 59.1295 -178.3258 -60.9672 -93.528 86.4655 150.01 -29.9965 22.0609 -157.9456 140.8936 -39.1365 -100.4948 79.4751 30.0069 -150.0232 -21.2815 158.6917 -139.3829 40.5902 89.9968 -90.0301 -179.9968 3.7702 0.0098 -176.2232 -179.9927 -0.3532 0.0007 179.6402 179.9858 1.6809 0.0196 -178.2853 -179.9767 -2.4045 -0.0105 177.5617 179.9897 -7.6599 0.0198 172.3703 -179.9835 3.5804 -0.0136 -176.4498 179.9076 -0.0115 -3.5663 176.5146 178.9642 59.2629 -62.2205 -53.9933 -173.6947 64.822 61.8035 -57.8979 -179.3812 -0.0097 179.9318 -179.6789 0.2626 0.0145 -179.9267 179.9437 0.0025 -0.0169 -179.6259 178.4804 -1.1286 -0.0142 178.4536 -173.5421 4.9256 -0.0013 179.4502 -177.8125 1.639 0.0018 -179.1376 176.6891 -2.4503 -179.9246 0.1342 0.0083 -179.9329 117.8045 -63.8441 -121.054 57.2975 1.0769 179.4284 0.0069 -179.7794 179.6164 -0.1699 0.0043 179.4623 -178.4672 0.9908 0.0025 179.7888 -179.4495 0.3368 0.0021 -179.456 179.1418 -0.3163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 300 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 20955 LenP2D= 64050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.08D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00163 0.00281 0.00329 0.00393 0.00599 0.00739 0.01319 0.01556 0.01711 0.01844 0.01929 0.02071 0.02114 0.02127 0.02152 0.02156 0.02157 0.02158 0.02159 0.02160 0.02162 0.02165 0.02203 0.02230 0.02255 0.02260 0.02274 0.02279 0.02332 0.02345 0.02420 0.02441 0.02472 0.02544 0.02586 0.02681 0.02956 0.03921 0.04831 0.04919 0.05096 0.05628 0.06393 0.07081 0.07722 0.09939 0.10137 0.10851 0.11495 0.11611 0.11855 0.13820 0.14996 0.15863 0.15884 0.15945 0.15991 0.15997 0.15999 0.16000 0.16001 0.16003 0.16005 0.16014 0.16016 0.16034 0.16048 0.16075 0.16636 0.17150 0.17769 0.20201 0.20621 0.21547 0.21877 0.21954 0.22007 0.22025 0.22368 0.22573 0.23692 0.23795 0.24158 0.24660 0.24849 0.24887 0.25074 0.25794 0.27195 0.27432 0.28622 0.29707 0.30885 0.32591 0.34017 0.34056 0.34126 0.34472 0.34640 0.35049 0.35222 0.35239 0.35254 0.35262 0.35265 0.35273 0.35366 0.35480 0.35593 0.35737 0.35796 0.36099 0.36369 0.36416 0.37244 0.38258 0.39406 0.41655 0.42462 0.42639 0.43163 0.43554 0.43870 0.44309 0.44401 0.44891 0.45060 0.45837 0.46359 0.46484 0.46542 0.48029 0.48164 0.48838 0.49473 0.50901 0.51440 0.52715 0.53269 0.53544 0.54314 0.55849 0.92401 RFO step: Lambda=-6.39670003D-08. 1 2 3 0.00193109 0.00000136 0.00000000 0.00000202 0.00000186 0.00000186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.76558 3.57921 2.68578 2.80970 2.68067 2.81159 2.63047 1.88322 2.36387 2.77408 1.93562 1.93106 2.91141 2.92815 2.91784 2.70843 2.68218 2.68195 2.68631 2.68358 2.68352 2.62875 2.06309 2.95609 2.08717 2.08384 2.68669 2.06377 2.66595 2.67021 2.06697 2.66679 2.07076 2.66763 2.07011 2.67166 2.06838 2.63504 2.88941 2.08440 2.06501 2.66920 2.07092 2.67356 2.07108 2.67133 2.07077 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2.91142 2.92794 2.91773 2.70847 2.68218 2.68184 2.68652 2.68342 2.68370 2.62874 2.06309 2.95638 2.08719 2.08386 2.68672 2.06378 2.66598 2.67031 2.06699 2.66689 2.07081 2.66753 2.07012 2.67158 2.06839 2.63504 2.88942 2.08439 2.06502 2.66913 2.07093 2.67349 2.07108 2.67142 2.07078 2.66908 2.07093 2.07940 2.09143 2.07063 2.07066 1.79561 1.82891 1.82806 1.91285 1.99235 2.01304 2.00138 1.87107 1.80104 1.90595 1.96839 1.98263 1.92411 2.08337 2.12526 2.07424 2.10204 2.11976 2.06052 2.10679 2.11106 2.06009 2.06001 2.12217 2.10076 1.94077 1.88144 1.91492 1.88608 1.91540 1.92485 2.13802 2.08459 2.06054 2.22262 1.92377 2.13605 2.11087 2.09209 2.08020 2.11306 2.07029 2.09984 2.11263 2.08616 2.08438 2.11206 2.08866 2.08244 1.92825 2.24100 2.11286 1.96241 1.86628 1.92246 1.91306 1.90284 1.89555 2.04487 2.11750 2.12081 2.10233 2.08472 2.09611 2.10057 2.08709 2.09551 2.10020 2.08578 2.09720 2.10043 2.08590 2.09684 1.87574 1.90315 1.90309 1.90244 1.90139 1.97547 2.07975 2.10166 2.10177 2.07991 2.10191 2.10136 2.14576 1.95938 2.17797 1.19301 -3.00854 -0.96204 2.85164 0.78722 -1.30932 3.02093 -0.16204 0.25695 2.31676 -1.80158 0.15936 -3.03224 -0.25590 -2.31617 1.80372 -0.04736 3.08079 -1.30009 0.80038 2.85702 1.07233 -3.11039 -1.05375 -1.35159 1.76282 2.96109 -0.20769 0.75555 -2.41323 2.50961 -0.67752 -1.76056 1.33550 0.47594 -2.71119 -0.64621 2.60742 -2.73361 0.52002 1.32090 -1.70865 3.09018 -0.07519 -0.02502 3.09279 -3.09961 0.05056 0.01494 -3.11809 3.10179 -0.04711 0.00422 3.13850 -3.10921 0.03851 -0.01210 3.13562 -3.05465 0.08677 -0.02190 3.11952 3.05557 -0.07824 0.02310 -3.11071 3.10969 0.01408 -0.00843 -3.10404 -3.07521 1.13473 -0.93802 -1.01359 -3.08684 1.12359 1.08603 -0.98721 -3.05996 0.00707 -3.13089 3.14020 0.00224 0.00165 -3.09420 3.10429 0.00844 0.00372 3.13978 -3.13061 0.00545 0.00639 -3.13984 -3.13503 0.00193 0.01212 -3.13156 -3.13559 0.00391 -0.00880 3.13871 3.12503 -0.01064 -3.10566 0.03229 -0.01876 3.11919 2.40368 -0.75165 -1.74776 1.38009 0.32949 -2.82584 -0.00391 3.13391 -3.13994 -0.00212 0.00847 -3.13842 -3.12847 0.00783 -0.00391 3.14145 3.13978 0.00196 -0.00727 3.13962 3.12836 -0.00793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.009216 0.001931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.839579e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 7 12 14 26 19 26 29 50 29 20 48 49 8 9 10 11 13 15 17 16 18 14 30 20 31 32 21 33 19 22 34 23 35 24 36 25 37 21 29 38 39 27 40 28 41 27 42 28 43 44 45 46 47 1.9927 1.894 1.4213 1.4868 1.4185 1.4878 1.392 0.9966 1.2509 1.468 1.0243 1.0219 1.5407 1.5495 1.5441 1.4332 1.4193 1.4192 1.4215 1.4201 1.4201 1.3911 1.0917 1.5643 1.1045 1.1027 1.4217 1.0921 1.4108 1.413 1.0938 1.4112 1.0958 1.4117 1.0955 1.4138 1.0945 1.3944 1.529 1.103 1.0928 1.4125 1.0959 1.4148 1.096 1.4136 1.0958 1.4124 1.0959 1.1004 1.1067 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 19 29 20 20 48 1 1 1 8 8 9 7 7 11 7 7 15 7 7 16 8 8 14 1 1 1 20 20 31 8 8 21 2 2 11 9 9 22 10 10 23 9 9 24 10 10 25 3 3 14 6 6 6 12 12 29 13 13 19 15 15 27 16 16 28 17 17 27 18 18 28 2 2 2 3 3 44 22 22 24 23 23 25 4 4 5 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 12 26 26 50 48 49 49 8 9 10 9 10 10 11 13 13 15 17 17 16 18 18 14 30 30 20 31 32 31 32 32 21 33 33 11 19 19 22 34 34 23 35 35 24 36 36 25 37 37 14 21 21 12 29 38 29 38 38 19 39 39 27 40 40 28 41 41 27 42 42 28 43 43 3 44 45 44 45 45 24 46 46 25 47 47 5 20 20 102.8701 104.796 104.7471 109.5974 114.1519 115.3345 114.6679 107.2003 103.2135 109.1982 112.7667 113.6096 110.2328 119.3767 121.7615 118.8436 120.422 121.4669 118.0609 120.6915 120.9748 118.035 118.0327 121.5965 120.3572 111.1932 107.7852 109.7073 108.0696 109.76 110.2923 122.4997 119.4391 118.0595 127.3458 110.2265 122.3846 120.9425 119.869 119.1871 121.0678 118.6229 120.3093 121.0449 119.5374 119.4168 121.0124 119.6779 119.3083 110.4836 128.3984 121.0573 112.4378 106.9243 110.151 109.6144 109.024 108.6065 117.1636 121.3232 121.5129 120.4546 119.4488 120.0959 120.3539 119.5838 120.0617 120.3322 119.5043 120.1633 120.3462 119.5105 120.1423 107.4771 109.0432 109.0355 109.0029 108.9384 113.1866 119.1607 120.4138 120.4251 119.1702 120.4286 120.4005 122.9444 112.2648 124.7861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 7 26 26 14 14 14 26 26 19 19 19 50 50 48 48 48 49 49 49 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 7 7 13 13 7 7 11 11 7 7 17 17 7 7 15 15 7 7 18 18 7 7 16 16 8 8 30 30 1 1 1 31 31 31 32 32 32 8 8 33 33 2 2 11 11 9 9 34 34 10 10 35 35 9 9 36 36 10 10 37 37 3 3 14 14 6 6 12 12 38 38 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 7 7 12 12 12 14 14 26 26 26 19 19 26 26 26 29 29 20 20 20 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 29 29 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 8 9 10 20 31 32 11 19 3 44 45 14 21 2 44 45 5 20 12 29 38 12 29 38 11 13 11 13 11 13 15 17 15 17 15 17 16 18 16 18 16 18 14 30 14 30 21 33 21 33 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 2 19 2 19 6 29 38 6 29 38 6 29 38 19 39 19 39 3 21 3 21 27 40 27 40 28 41 28 41 27 42 27 42 28 43 28 43 13 39 13 39 4 5 4 5 4 5 24 46 24 46 25 47 25 47 22 46 22 46 23 47 23 68.3907 -172.3478 -55.0951 163.3287 45.0508 -75.0669 173.1318 -9.2329 14.6423 132.6648 -103.2995 9.0831 -173.7661 -14.5835 -132.6322 103.4212 -2.704 176.5375 -74.4715 45.8783 163.7127 61.4478 -178.2024 -60.368 -77.4394 100.9861 169.6426 -11.9319 43.2899 -138.2846 143.9176 -38.7092 -100.7443 76.6289 27.3961 -155.2307 -37.1066 149.2939 -156.7056 29.6949 75.6177 -97.9818 177.0517 -4.2839 -1.42 177.2444 -177.5883 2.8989 0.8454 -178.6675 177.7068 -2.7166 0.2457 179.8223 -178.134 2.2032 -0.7008 179.6364 -175.0418 4.9461 -1.2584 178.7296 175.0913 -4.4592 1.3263 -178.2242 178.1756 0.8034 -0.5061 -177.8783 -176.1992 65.0165 -53.745 -58.093 -176.8772 64.3613 62.2271 -56.5571 -175.3186 0.4012 -179.3918 179.9204 0.1275 0.0922 -177.3014 177.8661 0.4724 0.215 179.8978 -179.3645 0.3183 0.366 -179.8988 -179.6217 0.1134 0.6991 -179.423 -179.6377 0.2402 -0.5033 179.8355 179.0488 -0.6124 -177.9446 1.8479 -1.0604 178.7321 137.7273 -43.0478 -100.1338 79.0911 18.8856 -161.8895 -0.2286 179.5574 -179.9093 -0.1234 0.4895 -179.8157 -179.2444 0.4504 -0.223 179.9911 179.8999 0.114 -0.4213 179.8838 179.2377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.31539999999967 AuxInfo=1/0/N:27,28,22,24,23,25,15,17,16,18,13,21,11,12,26,9,10,8,20,19,14,29,7,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:50SOOOO1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1;s8;s2s11;s9;s10;s9;s10;s3s14;s6s12;s13s19;s15;s16;s17;s18;s2s3;s22s24;s23s25;s4s5s20;s11;s12;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s28;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.856501 0.000000 6.499480 2.409860 0.000000 3.685346 7.689555 8.208101 0.000000 3.675311 5.873012 6.155863 2.268477 0.000000 4.064048 5.561491 6.924133 3.374634 2.943736 0.000000 1.977759 4.937285 5.596634 5.569269 5.025031 5.165543 0.000000 2.828013 3.669205 4.105104 5.881008 4.743470 5.141663 1.492159 0.000000 2.830781 6.191969 6.453383 6.408933 6.089664 6.599600 1.587862 2.595492 0.000000 2.819736 5.170891 6.392616 6.230253 5.902346 5.212353 1.588009 2.592421 2.592649 0.000000 3.628120 2.441218 3.574308 6.252766 4.894406 4.725761 2.499550 1.397023 3.835333 2.900449 0.000000 1.791048 4.845587 5.956154 3.514731 3.027198 2.453188 2.741477 2.990788 4.146539 3.053128 3.049696 0.000000 3.554395 4.104884 3.669120 6.276809 4.948458 6.030268 2.505739 1.405982 2.943662 3.868165 2.434701 3.993050 0.000000 4.762140 1.360934 2.273406 6.939187 5.212986 5.305569 3.749075 2.375816 4.922212 4.263704 1.379809 4.063273 2.752885 0.000000 3.991297 6.719160 7.097517 7.636267 7.360620 7.579381 2.500231 3.437349 1.349429 2.820257 4.464008 5.153624 3.855487 5.541894 0.000000 2.816684 6.165481 7.523336 5.840858 5.980548 4.949792 2.500196 3.699276 3.329584 1.349279 3.974045 3.042403 4.952702 5.347382 3.582261 0.000000 2.958806 6.903087 6.802858 6.083323 5.873771 6.927502 2.500205 3.259071 1.349291 3.771060 4.631157 4.550581 3.133761 5.567122 2.416128 4.307360 0.000000 4.071202 4.774634 6.156450 7.413901 6.834516 5.979029 2.500312 2.950928 3.330020 1.349253 2.866914 4.037454 4.185639 4.053761 3.149120 2.415984 4.633943 0.000000 5.216822 2.273362 1.360937 7.270602 5.396273 6.153496 4.245187 2.753102 5.110340 5.123084 2.407481 4.833323 2.375709 1.376067 5.804913 6.261654 5.496227 5.005742 0.000000 2.756290 5.826806 6.912255 2.409433 2.418467 1.464336 4.199429 4.435057 5.475604 4.462923 4.418751 1.529840 5.266744 5.227558 6.538776 4.140924 5.666669 5.473718 5.935028 0.000000 4.742127 3.574139 2.441216 6.983958 5.286917 6.504035 3.794489 2.434747 4.311360 4.999114 2.828187 4.835323 1.396900 2.407305 5.104892 6.132400 4.453597 5.093509 1.379731 5.979616 0.000000 5.037101 7.952931 8.079514 8.543292 8.391198 8.837831 3.782018 4.649099 2.333183 4.181062 5.761726 6.395321 4.774682 6.744231 1.394871 4.787355 2.789910 4.472543 6.829543 7.709808 5.964569 0.000000 4.161479 6.776721 8.415456 6.841068 7.072619 5.546302 3.781959 4.844504 4.540213 2.333000 4.850927 4.083879 6.163943 6.168742 4.490737 1.394794 5.602798 2.789763 7.229751 4.998683 7.262783 5.616846 0.000000 4.265994 8.108991 7.821966 7.189353 7.123106 8.285829 3.782128 4.518972 2.333149 4.873329 5.892266 5.920383 4.213514 6.765045 2.789770 5.351747 1.395105 5.617874 6.569224 6.985744 5.417655 2.415938 6.540283 0.000000 5.094971 5.541428 7.219509 8.224940 7.807998 6.481384 3.782056 4.300316 4.540605 2.332958 3.994678 4.870545 5.566419 5.088387 4.153543 2.789632 5.857669 1.394885 6.174026 6.148180 6.409839 5.351178 2.415925 6.759875 0.000000 6.798046 1.442186 1.442123 8.415693 6.388271 6.560246 5.902691 4.482655 6.991516 6.376145 3.521162 5.919377 4.482487 2.163723 7.557308 7.436578 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7.758869 7.671771 6.827781 2.783131 2.615712 3.619639 2.180306 2.645434 4.725931 3.493776 3.534967 3.610587 3.431081 4.931720 1.094539 4.241386 6.228419 4.245912 4.897498 3.910626 5.941331 2.170660 5.534855 5.935267 3.437314 7.180947 2.653033 4.176685 4.742077 4.035837 2.962057 4.333959 5.369410 0.000000 2.971948 7.143431 8.588377 2.450331 3.304805 2.118310 4.600002 5.415433 5.536092 4.662369 5.416726 2.188273 6.546665 6.513676 6.568257 4.130904 5.816409 5.832256 7.471863 1.103019 7.519340 7.643520 4.939999 7.002536 6.432863 8.321019 7.841736 6.052384 2.151919 4.876103 2.525673 3.097760 6.882758 6.728707 3.456115 5.353288 6.500162 0.000000 5.770888 4.497147 2.852557 8.175174 7.702707 8.683766 4.783593 3.480663 4.936166 5.932241 3.967934 6.470979 2.197904 3.440047 5.614151 7.263550 4.943174 5.965341 2.175173 7.823216 1.092758 6.221713 8.383915 5.631246 7.288804 4.224794 6.238218 8.403700 7.772367 5.058665 6.845209 5.889505 2.503714 5.992117 7.538282 4.812525 5.145280 8.445133 0.000000 6.111505 9.039837 8.989673 9.092240 10.179963 9.940575 4.749052 5.566285 3.450538 4.883139 6.796190 7.601861 5.521166 7.738481 2.172600 5.222312 3.910634 5.160239 7.706155 8.752942 6.693751 1.095882 5.804339 3.433719 5.750738 9.812164 2.179094 6.059724 9.344820 7.155839 7.418540 8.072410 4.805661 2.485209 5.402150 5.006057 5.294372 8.496835 6.965147 0.000000 5.067861 8.247543 9.780712 7.099448 7.964690 6.044201 4.747320 5.991395 5.252381 3.452031 6.187340 5.044267 7.228834 7.526373 5.133163 2.172506 6.343184 3.912173 8.539931 5.556492 8.438311 6.123121 1.095967 7.163323 3.434253 9.656211 7.075357 2.180877 6.923736 5.503638 4.179818 5.939491 7.402222 4.576589 2.505307 6.762357 5.006499 4.991483 9.380791 6.371546 0.000000 4.907886 8.918651 8.443963 6.803531 8.091770 9.015028 4.763449 5.351417 3.452809 5.942189 6.749413 6.783471 4.890015 7.511275 3.913265 6.347587 2.171910 6.903410 7.184295 7.581662 5.957054 3.433915 7.573864 1.095802 8.048576 9.403646 2.180765 8.354930 7.434646 7.359756 7.245299 7.111948 3.920209 5.006955 5.910546 2.489368 6.942532 7.446302 6.002584 4.345517 8.076695 0.000000 6.270344 6.076359 7.445631 9.222407 9.215849 7.655265 4.752259 4.997491 5.486968 3.452942 4.776736 6.089775 5.977792 5.620632 5.081600 3.912191 6.903172 2.173960 6.518091 7.348169 6.694407 6.228470 3.435099 7.787010 1.095884 7.327678 7.504365 2.179490 8.606600 4.311187 5.184634 6.314728 6.445697 4.080940 5.007908 7.451670 2.489404 7.427467 7.574632 6.283334 4.346010 8.855678 0.000000 7.721663 2.118761 2.119116 9.611986 8.109035 8.327392 6.933824 5.493019 8.010585 7.304820 4.448811 7.101606 5.463524 3.128316 8.673629 8.546976 8.601510 6.787896 3.125624 8.291565 4.453810 9.779096 9.220253 9.719980 7.616673 1.100381 10.268860 8.806457 8.552882 4.878431 7.148282 6.153074 6.476136 8.506584 9.121463 8.363254 5.949827 9.217682 4.917097 10.401492 10.222661 10.301774 7.507041 0.000000 6.929806 2.123407 2.123034 8.318294 6.650158 7.328721 6.591418 5.184001 7.707319 7.213896 4.192046 6.260864 5.159610 2.920886 8.630857 8.369524 8.074233 7.051166 2.918916 7.266045 4.200934 9.740983 9.227374 9.255362 8.050038 1.106716 10.033270 9.088568 7.260542 4.661859 6.562389 5.203957 6.162228 8.647089 8.740606 7.616189 6.362000 8.271962 4.696877 10.516706 10.160756 9.702709 8.182729 1.842452 0.000000 6.298382 9.893843 9.471226 8.732150 10.046854 10.434816 5.503309 6.236547 3.954396 6.214089 7.649049 8.101836 5.846343 8.486676 3.446600 6.544818 3.445220 6.865716 8.200763 9.067223 6.958480 2.182368 7.455310 2.183505 7.741425 10.469556 1.095728 8.019591 9.267599 8.186668 8.251121 8.532967 4.846915 4.340411 6.350181 4.343702 6.931915 8.809919 6.991323 2.516714 7.934844 2.519102 8.407698 11.210109 10.994154 0.000000 6.477632 7.836936 9.445305 8.967876 9.352480 7.324501 5.495616 6.304699 6.133993 3.954741 6.217345 6.229314 7.488575 7.340836 5.721163 3.445950 7.480806 3.446217 8.381554 7.084290 8.470457 6.771247 2.184620 8.309373 2.182135 9.232321 8.006817 1.095743 8.513826 5.509078 5.196315 6.815660 7.820377 4.789003 4.353327 8.021738 4.342413 6.829054 9.409511 6.785723 2.518761 9.348746 2.517167 9.545490 9.929661 8.863407 0.000000 4.637328 5.941420 7.703686 3.871387 2.501050 1.024284 5.901270 5.980437 7.236024 5.992278 5.302298 2.900245 7.068989 5.892198 8.364381 5.954617 7.607914 6.719582 6.991237 2.105841 7.548931 9.615581 6.619438 8.962122 7.316050 6.995283 9.890115 7.272854 2.559054 4.666517 3.255994 2.779448 7.766716 8.395114 5.728141 6.989592 7.089540 2.990528 8.510370 10.491545 6.899632 9.402850 8.055813 7.797963 6.689104 10.934036 7.979435 0.000000 4.550277 6.413026 8.366466 4.381440 3.837212 1.021871 5.611011 6.012802 6.935665 5.290929 5.403638 2.815768 7.294874 6.272003 7.863025 4.943006 7.530563 5.984753 7.505788 2.117302 7.987637 9.140215 5.334069 8.851846 6.312276 7.687084 9.590203 6.014957 3.349273 4.544913 2.617443 3.189458 7.938224 7.739303 4.777223 7.121517 6.573416 2.490346 9.021139 9.906097 5.468742 9.426934 7.085821 8.407337 7.605823 10.634381 6.602400 1.722517 0.000000 4.021357 8.106486 8.813562 0.996556 2.409523 4.278178 5.973224 6.395373 6.498519 6.827283 6.664613 4.120878 6.938748 7.374789 7.820908 6.727655 6.015624 8.088359 7.839803 3.294137 7.666286 8.589152 7.880734 6.980488 9.072744 8.813645 8.226133 8.987234 1.965020 6.628044 5.111896 4.376443 7.075668 8.393896 5.929766 5.088782 8.444290 3.434464 8.292095 9.626133 8.062090 6.927809 10.049505 9.874061 8.458459 9.040651 9.907409 4.441267 5.199580 0.000000 0.1431726 0.1350775 0.1070909 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= 322 323 324 324 325 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 20608 LenP2D= 62339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.20D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 321 321 321 322 323 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1640.46301028811 -1640.50134503289 -0.038334744782 -1640.82448732165 -0.323142288763 -1640.29072188470 0.533765436948 -1640.91290335719 -0.622181472490 -1640.95335919311 -0.040455835922 -1640.95704859239 -0.003689399272 -1640.95725698565 -0.000208393265 -1640.95729750881 -0.000040523155 -1640.95733699573 -0.000039486921 -1640.95733473914 0.000002256585 -1640.95733858354 -0.000003844399 -1640.95733862361 -0.000000040071 -1640.95733874505 -0.000000121432 -1640.95733875626 -0.000000011220 -1640.95733875694 -0.000000000675 -1640.95733875690 0.000000000036 -1640.95733875703 -0.000000000124 -1640.95733876 18 1.636523510743e+03 -9.802894121802e+03 3.547044286844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1700485385. IVT= 370210 IEndB= 370210 NGot= 4160749568 MDV= 2480089924 LenX= 2480089924 LenY= 2479973883 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= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.12891467e-01 6.95955535e-01 -6.70687245e-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 16 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015327968 0.010956503 0.023910190 -0.013953490 0.001172358 -0.017908215 -0.016347195 0.015206182 0.002911316 0.014955936 -0.024550524 -0.002760115 -0.027257904 0.028263839 0.015880511 -0.008705396 -0.000382840 -0.007510184 0.032158342 -0.022363661 -0.006406988 0.019839217 -0.002853747 0.007873879 -0.096299324 -0.028070152 -0.060626231 -0.034606381 0.021793745 0.108533699 -0.016526785 0.001198203 -0.008246156 -0.031816805 -0.010106998 0.004191184 -0.004331027 0.005935887 0.004050412 0.036266257 -0.027036479 0.003254732 0.049460047 0.025242239 -0.007199192 0.031546294 -0.045388097 -0.041965402 0.019656733 -0.000016268 0.056026382 0.011388263 0.026934540 -0.045790340 0.027413946 -0.005110225 0.031035908 0.007693331 -0.015067941 -0.004073391 0.000802623 0.003808830 0.009646769 0.014609608 0.007385610 -0.003130089 0.005649005 -0.010383080 -0.010192862 0.003503957 -0.001732698 0.016464171 0.002533638 0.011732135 -0.014533036 -0.060524871 0.034387320 -0.028379193 0.012670938 0.003050723 0.007514972 0.001732825 -0.003556513 -0.015916660 0.014573068 0.000031057 -0.016862014 0.006022728 -0.002942272 -0.003852518 0.007634459 -0.000425767 -0.006264460 -0.003452899 0.009294315 -0.000414370 0.008600714 -0.004945302 0.000636837 -0.007732106 -0.003554046 -0.008925473 -0.007176289 0.003401890 0.013501368 -0.008588861 -0.005943846 -0.004892527 -0.004477935 0.003080401 0.006146860 0.002020227 -0.004681315 0.001041867 -0.001948602 0.003736225 0.004551694 0.005709293 0.002760197 -0.002648029 0.001690408 -0.006305349 -0.002103523 0.000930740 -0.001222972 0.006791043 0.000628190 0.004632514 -0.005343118 0.001778263 0.006054865 -0.003620818 -0.006031351 -0.003508637 0.001499058 0.005734732 0.001320883 0.003541465 0.001338728 -0.001220526 -0.006727161 -0.011098702 0.006038762 0.007030347 0.002312861 -0.007523711 -0.010680598 -0.005307416 0.001473740 0.010938000 0.108533699 0.020635531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1641.03711137044 -1641.03713947969 -0.000028109259 -1641.03713934461 0.000000135087 -1641.03713964357 -0.000000298964 -1641.03713966314 -0.000000019571 -1641.03713966812 -0.000000004982 -1641.03713966837 -0.000000000241 -1641.03713966837 -0.000000000007 -1641.03713966838 -0.000000000004 -1641.03713967 9 1.633860657290e+03 -9.609393109333e+03 3.451997897978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1700485385. IVT= 370210 IEndB= 370210 NGot= 4160749568 MDV= 2480089924 LenX= 2480089924 LenY= 2479973883 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= 57970 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22727 0.97895 1.00711 1.07333 0.89273 1.79721 1.79720 1.79920 0.21130 0.21193 0.21139 0.68130 0.67306 0.70131 0.57563 0.59904 0.65837 1.13242 0.85925 0.95405 0.91106 1.06483 1.15591 1.18332 0.27284 0.33932 0.39423 1.13242 0.85924 0.95456 0.91048 1.03986 1.17003 1.19375 0.24461 0.38408 0.37105 1.13238 0.85933 0.95756 0.88587 1.19966 1.23020 1.01172 0.42741 0.47397 0.22017 1.13254 0.85915 0.97763 0.84998 1.05136 1.04682 1.27626 0.23717 0.37203 0.43617 1.15924 0.83125 0.82686 0.76518 0.93711 1.21746 0.93914 0.17640 0.55017 0.18325 1.17449 0.81365 0.69646 0.92482 0.85520 0.79961 0.86488 0.09702 0.19331 0.13398 1.17439 0.81385 0.74733 0.40845 0.85608 0.85270 0.86738 -0.04906 -0.08724 -0.07700 1.17440 0.81382 0.74980 0.42571 0.87835 0.78895 0.90661 -0.17134 0.18530 -0.15148 1.17440 0.81385 0.74846 0.43166 0.78973 0.91319 0.87535 0.19000 -0.17520 -0.20530 1.17428 0.81395 0.74454 0.54517 0.87085 0.88345 0.89487 0.11512 0.13376 0.24467 1.17440 0.81405 0.72138 0.78772 0.86486 0.87662 0.88404 0.19469 0.12631 0.22155 1.17435 0.81400 0.74896 0.58298 0.89461 0.85944 0.86488 0.18250 0.07024 0.18021 1.17437 0.81385 0.76658 0.36785 0.80977 0.93361 0.82360 0.06015 0.02740 0.08399 1.17439 0.81395 0.75336 0.56517 0.89479 0.76916 0.94931 0.02649 0.21789 0.20235 1.17438 0.81398 0.75138 0.55556 0.76976 0.91823 0.92567 0.18317 0.18004 0.09788 1.17437 0.81397 0.75240 0.54783 0.93010 0.77530 0.91187 0.14424 0.23236 0.06997 1.17438 0.81396 0.75068 0.56732 0.78370 0.92821 0.90552 0.21223 0.23418 0.02456 1.17438 0.81390 0.77039 0.34063 0.83962 0.80375 0.92067 0.01836 0.10073 0.06499 1.17435 0.81409 0.73149 0.59043 0.88422 0.89396 0.81845 0.09260 0.11012 0.06130 1.17432 0.81412 0.74551 0.55125 0.86550 0.89829 0.87193 0.09752 0.17009 0.17647 1.17441 0.81411 0.75407 0.53675 0.91794 0.77214 0.91555 0.13989 0.24002 -0.01531 1.17441 0.81411 0.75380 0.54169 0.77839 0.92206 0.90535 0.22864 0.13033 -0.00016 1.17441 0.81411 0.75319 0.54056 0.89897 0.77030 0.93703 -0.01411 0.22118 0.16292 1.17441 0.81412 0.75348 0.54135 0.77614 0.91502 0.91565 0.20857 0.04983 0.10079 1.17462 0.81398 0.77694 0.61985 0.84717 0.82057 0.82447 0.07716 0.12218 0.12852 1.17442 0.81415 0.75506 0.54276 0.91563 0.76875 0.91791 0.10530 0.21895 0.02575 1.17442 0.81414 0.75479 0.54646 0.77659 0.90003 0.92492 0.22504 -0.00059 0.13131 1.17470 0.81386 0.81346 0.23556 0.82222 0.71615 0.87655 0.08709 0.14980 0.11002 0.51279 0.20398 0.50886 0.22062 0.50933 0.20481 0.51423 0.22486 0.51559 0.22680 0.51093 0.21589 0.51350 0.22207 0.51503 0.21435 0.51148 0.22335 0.51126 0.23772 0.51603 0.25792 0.51596 0.25576 0.51611 0.25569 0.51592 0.25443 0.51476 0.24444 0.51405 0.25208 0.51582 0.25504 0.51565 0.25402 0.49302 0.20615 0.50019 0.21959 0.47221 0.14900 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 S O O O 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 H H H H H H H H H H H H H H H H H H H H H 0.162571 -0.267227 -0.260088 -0.398266 -0.239110 -0.586067 -0.553437 0.493123 0.399860 0.443876 -0.420657 -0.665646 -0.372173 0.138845 -0.366850 -0.370065 -0.352411 -0.394739 0.152585 -0.171016 -0.364993 -0.249594 -0.248631 -0.258558 -0.249365 -0.205467 -0.238684 -0.247118 0.200593 0.283235 0.270514 0.285864 0.260910 0.257610 0.273174 0.264429 0.270621 0.265168 0.251019 0.226043 0.228275 0.228201 0.229654 0.240808 0.233866 0.229135 0.230334 0.300835 0.280220 0.378795 0.00000 4.08237666e-01 4.73454297e-01 -5.95343002e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0376 1.2034 -1.5132 2.1942 -170.1422 -179.2878 -156.8572 -6.9717 4.1013 0.9672 -1.3798 -10.5254 11.9052 -6.9717 4.1013 0.9672 24.1179 54.6606 14.5474 8.5382 93.5725 -22.6762 29.8056 -23.3449 -17.1502 21.9251 -6094.8817 -6042.2710 -3106.0191 -311.6590 232.1552 -238.0836 -119.9695 -129.8966 -90.2207 -2025.7070 -1563.1320 -1332.9083 24.9091 -21.2005 76.8386 0 -1641.0371397 4.491E-9 2.081E-5 -1.0258417,-7.8253934,8.8512351,-5.1832607,3.0492489,0.7190755 C01 [X(C23H21N1O4S1)] 0.4082377 0.4734543 -0.595343 @ -0.000042635 -0.000041658 -0.000014690 0.000020510 0.000005371 -0.000002790 0.000016565 0.000001280 -0.000001843 0.000004760 -0.000009567 0.000004794 0.000002084 0.000003904 0.000003548 0.000011197 -0.000000342 -0.000008364 0.000041193 0.000050188 0.000000254 0.000009900 0.000000747 0.000012823 -0.000001810 0.000010537 -0.000086446 0.000001777 -0.000095878 0.000036018 -0.000032666 -0.000014048 -0.000003745 0.000069406 0.000040941 0.000038842 0.000004538 -0.000001063 -0.000001997 0.000005536 0.000006490 0.000002057 -0.000038298 -0.000025077 0.000009628 -0.000012177 0.000055577 0.000008592 0.000012411 -0.000000605 0.000069106 0.000017927 0.000042382 -0.000054223 -0.000004567 0.000000989 0.000004609 -0.000010174 -0.000011936 -0.000008529 -0.000005893 0.000006570 0.000006687 0.000019390 -0.000001578 0.000030832 0.000009365 0.000012556 -0.000036980 -0.000036825 -0.000014394 -0.000006672 -0.000012115 0.000029832 0.000030636 -0.000008980 -0.000009012 0.000023570 0.000017901 0.000002864 -0.000027370 0.000005904 -0.000033160 0.000007340 -0.000023304 -0.000006312 -0.000007225 0.000014462 0.000009211 -0.000006165 -0.000008933 0.000002785 -0.000010123 -0.000012985 -0.000004768 -0.000007724 0.000002996 -0.000004908 0.000002534 -0.000002978 -0.000000317 -0.000005728 -0.000010008 -0.000004047 0.000004104 -0.000006509 -0.000011207 -0.000010880 -0.000004000 -0.000001007 0.000010919 -0.000006608 -0.000001620 -0.000003154 0.000002143 0.000003560 0.000003178 0.000001607 -0.000004008 -0.000002141 -0.000001410 -0.000000453 -0.000001555 0.000003862 -0.000005721 0.000003602 0.000000605 0.000001791 -0.000005479 -0.000000016 0.000004780 0.000004793 -0.000004982 0.000004524 0.000002117 -0.000000506 -0.000005767 0.000005306 0.000002144 0.000008210 -0.000003071 -0.000006869 0.000001243 0.000002241 -0.000001811 0.000002586 -0.000010402 -0.000001123 -0.000000466 -0.000000836 386.31539999999967 AuxInfo=1/0/N:27,28,22,24,23,25,15,17,16,18,13,21,11,12,26,9,10,8,20,19,14,29,7,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:50SOOOO1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1;s8;s2s11;s9;s10;s9;s10;s3s14;s6s12;s13s19;s15;s16;s17;s18;s2s3;s22s24;s23s25;s4s5s20;s11;s12;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s28;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000037323 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H21NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.31539999999967 0 1 AuxInfo=1/0/N:27,28,22,24,23,25,15,17,16,18,13,21,11,12,26,9,10,8,20,19,14,29,7,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:50SOOOO1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1;s8;s2s11;s9;s10;s9;s10;s3s14;s6s12;s13s19;s15;s16;s17;s18;s2s3;s22s24;s23s25;s4s5s20;s11;s12;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s28;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12439.inp" -scrdir="/scratch/" chk=000037323-Freq.chk nprocshared=8 mem=31GB #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 000037323 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 32 16 16 16 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 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 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 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 0 0 0 0 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 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 (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| 0.000438 0.000087 0.111525 0.024456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.353642e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2882.4974746801 340 792 340 107 107 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.31539999999967 AuxInfo=1/0/N:27,28,22,24,23,25,15,17,16,18,13,21,11,12,26,9,10,8,20,19,14,29,7,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:50SOOOO1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1;s8;s2s11;s9;s10;s9;s10;s3s14;s6s12;s13s19;s15;s16;s17;s18;s2s3;s22s24;s23s25;s4s5s20;s11;s12;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s28;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.752713 0.000000 6.578926 2.398547 0.000000 3.360735 7.729332 8.637165 0.000000 4.099393 6.388568 7.447887 2.322982 0.000000 4.199223 6.355272 8.126570 3.532455 2.836896 0.000000 1.992656 5.085585 5.761847 5.346853 5.764118 5.526175 0.000000 2.856564 3.781636 4.223938 5.907496 5.774740 5.862494 1.540650 0.000000 2.789839 6.343827 6.581588 5.966066 6.780152 6.799844 1.549509 2.573367 0.000000 2.894528 5.397021 6.509993 6.046846 6.447813 5.489114 1.544054 2.581311 2.537699 0.000000 3.489276 2.520661 3.646925 6.145069 5.521942 5.338567 2.567910 1.433240 3.898299 3.029997 0.000000 1.894036 5.019483 6.441152 3.341110 3.211602 2.520899 3.039634 3.436783 4.344173 3.315728 3.251917 0.000000 3.772621 4.179296 3.768260 6.620858 6.486285 7.039264 2.586555 1.419349 2.908759 3.801692 2.455905 4.630901 0.000000 4.657669 1.421254 2.324467 6.988943 6.004314 6.143632 3.831978 2.421423 4.989559 4.379169 1.391076 4.327034 2.771944 0.000000 4.064056 7.115245 7.326444 7.240278 8.120166 7.864422 2.577265 3.516915 1.419230 2.881028 4.743568 5.471285 3.765757 5.804990 0.000000 3.149251 6.559108 7.841753 5.845074 6.578678 5.247825 2.576653 3.870336 3.254194 1.420092 4.258242 3.473703 5.089357 5.638829 3.468100 0.000000 3.018067 7.025409 6.946581 5.665090 6.677779 7.216962 2.592557 3.321257 1.421531 3.839636 4.703526 4.834431 3.232879 5.631155 2.435784 4.401022 0.000000 4.189223 5.059477 6.240934 7.319410 7.437856 6.317616 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3.243809 2.169874 4.721105 3.252813 5.342563 6.108680 3.680375 1.095801 4.101684 3.425205 6.940062 3.945890 6.646191 4.763202 2.180165 5.090857 3.912142 8.357713 5.381122 3.445755 5.028379 4.311971 2.820033 4.210476 5.419198 3.614336 0.000000 2.593953 6.770589 6.681486 4.844141 5.797128 6.677576 2.795174 3.310876 2.180863 4.212292 4.574049 4.392213 3.214933 5.417679 3.431732 4.766430 1.095455 5.309600 5.355288 5.290646 4.400374 3.910203 6.150368 2.170676 6.583168 7.396624 3.438355 6.949390 5.188890 5.120381 4.962987 4.635908 2.668071 4.344442 4.349662 0.000000 4.569300 4.403416 5.358887 7.758869 7.671771 6.827781 2.783131 2.615712 3.619639 2.180306 2.645435 4.725931 3.493775 3.534967 3.610587 3.431082 4.931720 1.094539 4.241386 6.228419 4.245912 4.897498 3.910626 5.941330 2.170661 5.534855 5.935267 3.437315 7.180948 2.653032 4.176685 4.742077 4.035837 2.962057 4.333959 5.369410 0.000000 2.971948 7.143431 8.588376 2.450332 3.304806 2.118310 4.600001 5.415433 5.536091 4.662369 5.416726 2.188273 6.546665 6.513676 6.568256 4.130904 5.816408 5.832256 7.471863 1.103019 7.519340 7.643520 4.939998 7.002535 6.432864 8.321019 7.841736 6.052383 2.151919 4.876104 2.525674 3.097761 6.882758 6.728707 3.456115 5.353287 6.500163 0.000000 5.770887 4.497146 2.852556 8.175173 7.702706 8.683766 4.783593 3.480663 4.936165 5.932241 3.967934 6.470979 2.197903 3.440047 5.614151 7.263550 4.943174 5.965341 2.175173 7.823216 1.092758 6.221713 8.383915 5.631246 7.288804 4.224794 6.238218 8.403700 7.772366 5.058665 6.845209 5.889505 2.503714 5.992116 7.538281 4.812525 5.145280 8.445133 0.000000 6.111505 9.039836 8.989673 9.092240 10.179964 9.940574 4.749052 5.566285 3.450539 4.883139 6.796190 7.601861 5.521166 7.738481 2.172599 5.222312 3.910633 5.160238 7.706155 8.752942 6.693751 1.095882 5.804339 3.433719 5.750738 9.812164 2.179095 6.059724 9.344820 7.155838 7.418539 8.072410 4.805660 2.485209 5.402150 5.006057 5.294371 8.496835 6.965147 0.000000 5.067861 8.247543 9.780712 7.099448 7.964691 6.044201 4.747320 5.991395 5.252382 3.452032 6.187340 5.044267 7.228834 7.526373 5.133163 2.172505 6.343183 3.912174 8.539931 5.556492 8.438311 6.123121 1.095967 7.163322 3.434253 9.656211 7.075357 2.180876 6.923737 5.503638 4.179818 5.939492 7.402222 4.576589 2.505307 6.762356 5.006500 4.991483 9.380791 6.371546 0.000000 4.907886 8.918650 8.443962 6.803531 8.091771 9.015028 4.763449 5.351417 3.452809 5.942188 6.749413 6.783470 4.890016 7.511275 3.913265 6.347587 2.171910 6.903410 7.184295 7.581661 5.957054 3.433915 7.573864 1.095802 8.048576 9.403646 2.180765 8.354930 7.434646 7.359755 7.245299 7.111948 3.920208 5.006954 5.910546 2.489368 6.942531 7.446301 6.002584 4.345517 8.076695 0.000000 6.270343 6.076359 7.445631 9.222407 9.215849 7.655264 4.752259 4.997490 5.486967 3.452942 4.776737 6.089775 5.977792 5.620633 5.081600 3.912191 6.903171 2.173960 6.518091 7.348169 6.694406 6.228469 3.435098 7.787009 1.095883 7.327678 7.504365 2.179490 8.606600 4.311187 5.184634 6.314728 6.445697 4.080940 5.007907 7.451669 2.489404 7.427466 7.574632 6.283334 4.346009 8.855678 0.000000 7.721663 2.118762 2.119117 9.611985 8.109035 8.327392 6.933824 5.493018 8.010585 7.304820 4.448811 7.101606 5.463523 3.128316 8.673630 8.546977 8.601510 6.787897 3.125624 8.291566 4.453810 9.779097 9.220253 9.719980 7.616673 1.100381 10.268860 8.806457 8.552882 4.878431 7.148282 6.153074 6.476136 8.506584 9.121463 8.363254 5.949827 9.217682 4.917097 10.401492 10.222661 10.301775 7.507042 0.000000 6.929806 2.123408 2.123033 8.318294 6.650157 7.328721 6.591417 5.184001 7.707318 7.213895 4.192046 6.260864 5.159610 2.920886 8.630857 8.369524 8.074233 7.051166 2.918916 7.266045 4.200934 9.740983 9.227374 9.255361 8.050039 1.106716 10.033270 9.088569 7.260542 4.661859 6.562389 5.203956 6.162228 8.647088 8.740605 7.616189 6.362000 8.271963 4.696876 10.516706 10.160757 9.702709 8.182729 1.842452 0.000000 6.298382 9.893843 9.471225 8.732150 10.046855 10.434815 5.503309 6.236547 3.954396 6.214089 7.649050 8.101836 5.846344 8.486676 3.446600 6.544818 3.445220 6.865716 8.200763 9.067223 6.958480 2.182368 7.455310 2.183506 7.741425 10.469556 1.095728 8.019591 9.267599 8.186668 8.251121 8.532967 4.846915 4.340411 6.350182 4.343702 6.931915 8.809918 6.991323 2.516714 7.934843 2.519101 8.407697 11.210110 10.994154 0.000000 6.477632 7.836936 9.445305 8.967876 9.352480 7.324500 5.495616 6.304699 6.133993 3.954742 6.217345 6.229313 7.488574 7.340836 5.721163 3.445949 7.480805 3.446217 8.381554 7.084291 8.470457 6.771248 2.184619 8.309372 2.182135 9.232321 8.006817 1.095742 8.513826 5.509077 5.196314 6.815660 7.820376 4.789004 4.353326 8.021737 4.342413 6.829054 9.409511 6.785723 2.518762 9.348746 2.517166 9.545490 9.929660 8.863407 0.000000 4.637329 5.941419 7.703685 3.871387 2.501050 1.024285 5.901270 5.980437 7.236024 5.992278 5.302298 2.900246 7.068988 5.892198 8.364382 5.954617 7.607914 6.719582 6.991237 2.105841 7.548931 9.615582 6.619439 8.962122 7.316050 6.995283 9.890115 7.272854 2.559054 4.666518 3.255995 2.779448 7.766716 8.395114 5.728141 6.989591 7.089540 2.990529 8.510369 10.491545 6.899633 9.402850 8.055813 7.797963 6.689104 10.934036 7.979435 0.000000 4.550277 6.413025 8.366466 4.381440 3.837212 1.021870 5.611011 6.012802 6.935665 5.290929 5.403638 2.815768 7.294874 6.272003 7.863025 4.943006 7.530563 5.984754 7.505788 2.117302 7.987637 9.140215 5.334069 8.851846 6.312277 7.687084 9.590203 6.014958 3.349273 4.544914 2.617443 3.189458 7.938224 7.739303 4.777223 7.121516 6.573417 2.490346 9.021139 9.906097 5.468743 9.426934 7.085821 8.407337 7.605823 10.634381 6.602401 1.722517 0.000000 4.021357 8.106485 8.813561 0.996556 2.409524 4.278178 5.973224 6.395373 6.498519 6.827283 6.664613 4.120879 6.938749 7.374789 7.820908 6.727655 6.015624 8.088359 7.839803 3.294136 7.666285 8.589152 7.880733 6.980487 9.072744 8.813645 8.226132 8.987234 1.965019 6.628044 5.111896 4.376443 7.075668 8.393895 5.929765 5.088782 8.444290 3.434464 8.292095 9.626132 8.062090 6.927809 10.049505 9.874061 8.458459 9.040650 9.907408 4.441267 5.199579 0.000000 C23H21NO4S 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 0 386.31539999999967 AuxInfo=1/0/N:27,28,22,24,23,25,15,17,16,18,13,21,11,12,26,9,10,8,20,19,14,29,7,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:50SOOOO1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s1;s8;s2s11;s9;s10;s9;s10;s3s14;s6s12;s13s19;s15;s16;s17;s18;s2s3;s22s24;s23s25;s4s5s20;s11;s12;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s28;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1431726 0.1350775 0.1070909 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= 24310 NPrTT= 123927 LenC2= 20608 LenP2D= 62339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.20D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 322 322 322 323 323 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1640.58449470683 -1640.57574967946 0.008745027377 -1640.89026988359 -0.314520204135 -1640.58699120910 0.303278674491 -1641.01283458967 -0.425843380568 -1641.03353676112 -0.020702171449 -1641.03677178950 -0.003235028380 -1641.03698039350 -0.000208604003 -1641.03699609843 -0.000015704925 -1641.03714411918 -0.000148020749 -1641.03714189497 0.000002224205 -1641.03714517577 -0.000003280799 -1641.03714548901 -0.000000313235 -1641.03714562228 -0.000000133270 -1641.03714563277 -0.000000010490 -1641.03714563325 -0.000000000487 -1641.03714563328 -0.000000000028 -1641.03714563319 0.000000000093 -1641.03714563 18 1.633860693324e+03 -9.609393400153e+03 3.451998086515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1700485945. IVT= 370770 IEndB= 370770 NGot= 4160749568 MDV= 2480089364 LenX= 2480089364 LenY= 2479973323 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= 57970 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1700130029. 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= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 5.37D+02 8.55D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 1.66D+02 2.96D+00. 150 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 7.99D-01 7.59D-02. 150 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 8.43D-04 2.36D-03. 122 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 1.28D-07 3.27D-05. 17 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 1.32D-11 2.27D-07. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 3.37D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 742 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.552 16.972 270.981 15.390 -7.970 286.094 550.527 45.870 509.286 39.034 -4.833 561.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6597.500S Thu May 4 12:37:56 2017 -88.07266 -18.81694 -18.81328 -18.81282 -18.77183 -13.98534 -10.04148 -10.01968 -9.97171 -9.97126 -9.96636 -9.95930 -9.92659 -9.92593 -9.92471 -9.92355 -9.91671 -9.91503 -9.91280 -9.91225 -9.91173 -9.90956 -9.90831 -9.90790 -9.90760 -9.90751 -9.90693 -9.90518 -9.90505 -7.67319 -5.69673 -5.69210 -5.68209 -1.03056 -1.02314 -0.94677 -0.94288 -0.82173 -0.80434 -0.78487 -0.77680 -0.74210 -0.70680 -0.69284 -0.68957 -0.67940 -0.67796 -0.67348 -0.65021 -0.62999 -0.60771 -0.57752 -0.56892 -0.56087 -0.54811 -0.54646 -0.54023 -0.53019 -0.50936 -0.48801 -0.47635 -0.47269 -0.46855 -0.45972 -0.45536 -0.44034 -0.43386 -0.42342 -0.41702 -0.40926 -0.40655 -0.40500 -0.39762 -0.39674 -0.39604 -0.39228 -0.37918 -0.37741 -0.37414 -0.36844 -0.36463 -0.35710 -0.35034 -0.34895 -0.33756 -0.33027 -0.32709 -0.32473 -0.32158 -0.31716 -0.31230 -0.30934 -0.30468 -0.30161 -0.29707 -0.28516 -0.28030 -0.26049 -0.24013 -0.23509 -0.23294 -0.22648 -0.22341 -0.21706 -0.19495 -0.18977 -0.18086 -0.06146 -0.05744 -0.05111 -0.04389 -0.03982 -0.03565 -0.03422 0.00972 0.01872 0.02587 0.03912 0.04972 0.06711 0.07151 0.08452 0.08925 0.09312 0.09733 0.09854 0.10599 0.11309 0.11828 0.12011 0.12673 0.12913 0.12979 0.13464 0.13785 0.14200 0.14592 0.15034 0.15906 0.16119 0.16501 0.16711 0.17002 0.17275 0.17611 0.18153 0.19028 0.19384 0.19942 0.20143 0.20864 0.21388 0.22390 0.23095 0.23451 0.23749 0.24181 0.24347 0.24511 0.25815 0.26093 0.26288 0.26704 0.27011 0.27479 0.27730 0.28722 0.29283 0.29891 0.30592 0.30673 0.31236 0.31361 0.32150 0.33145 0.33824 0.33996 0.34440 0.34817 0.35043 0.35393 0.35731 0.36274 0.36920 0.37014 0.37486 0.38147 0.38281 0.38414 0.39014 0.39399 0.39844 0.40062 0.40686 0.40988 0.41391 0.41831 0.41883 0.42583 0.42944 0.43583 0.43748 0.44090 0.45152 0.45504 0.46706 0.46975 0.47359 0.47885 0.48320 0.49006 0.49653 0.50175 0.51318 0.52103 0.52849 0.53492 0.54210 0.55255 0.55563 0.57208 0.58797 0.59320 0.60075 0.60507 0.61103 0.61901 0.62012 0.62289 0.62667 0.63304 0.63771 0.65039 0.65379 0.66245 0.67103 0.68470 0.68890 0.69958 0.70794 0.71833 0.72920 0.73526 0.75604 0.76419 0.77041 0.78016 0.78542 0.80088 0.81068 0.81981 0.82102 0.82964 0.83470 0.84691 0.85747 0.86916 0.89356 0.90522 0.91540 0.91835 0.92326 0.93344 0.93950 0.94886 0.96087 0.96703 0.97750 0.98698 0.99221 1.00023 1.00465 1.01677 1.03046 1.03618 1.04698 1.05710 1.06777 1.07855 1.08528 1.09048 1.10586 1.12096 1.14477 1.15740 1.17960 1.18578 1.20744 1.21681 1.22810 1.25552 1.26691 1.27758 1.29364 1.31777 1.33442 1.39570 1.39998 1.42136 1.43779 1.49447 1.51571 1.53888 1.61234 1.72574 1.74792 1.76248 5.21253 5.25529 5.38257 7.49475 22.27455 22.37893 22.38382 22.40455 22.45592 22.54590 22.55271 22.55863 22.56208 22.56887 22.58040 22.58362 22.63168 22.64317 22.65863 22.68162 22.68269 22.69336 22.72200 22.75361 22.77944 22.78423 22.79151 31.46697 41.45056 41.52847 41.53614 41.54482 191.74237 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 S O O O 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 H H H H H H H H H H H H H H H H H H H H H 0.162575 -0.267210 -0.260115 -0.398262 -0.239121 -0.586069 -0.553753 0.492768 0.400151 0.443950 -0.420235 -0.665803 -0.372248 0.138889 -0.366633 -0.370271 -0.352503 -0.394641 0.152802 -0.171149 -0.365202 -0.249668 -0.248595 -0.258545 -0.249329 -0.205427 -0.238678 -0.247137 0.200649 0.283280 0.270550 0.285946 0.260900 0.257511 0.273230 0.264405 0.270615 0.265205 0.251019 0.226057 0.228263 0.228193 0.229646 0.240789 0.233892 0.229132 0.230344 0.300831 0.280212 0.378788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O 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 0.162575 -0.267210 -0.260115 -0.019474 -0.239121 -0.005027 -0.553753 0.492768 0.400151 0.443950 -0.136955 -0.109307 -0.111347 0.138889 -0.109122 -0.097041 -0.088098 -0.124026 0.152802 0.094055 -0.114182 -0.023611 -0.020332 -0.030352 -0.019683 0.269254 -0.009546 -0.016793 0.200649 0.00000 -4.33584115e-01 4.72124255e-01 5.78260632e-01 3.11551949e+02 1.69716746e+01 2.70981173e+02 1.53899473e+01 -7.97036564e+00 2.86094436e+02 -4.7922 -0.0009 0.0013 0.0014 2.8662 7.6623 14.1971 24.0589 30.6192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0015 23.9997 30.5572 42.1942 43.5227 51.2794 59.5804 66.0727 69.2791 74.8432 98.3958 107.0377 138.3969 156.6223 176.0073 198.6347 212.9902 237.0355 241.3599 247.9041 259.8584 272.8682 280.2331 296.2590 303.6094 324.9379 342.5515 375.5520 405.6257 408.1566 423.2619 437.7386 463.8674 486.7509 497.7974 526.4653 565.5156 592.2178 600.2600 614.2401 615.6630 617.3362 618.3669 632.9654 660.4655 678.8601 701.9506 707.6332 709.7846 717.7774 727.5628 739.7483 762.4070 766.6770 781.8110 792.7543 821.8417 829.7275 841.8589 858.6080 866.0243 890.4240 910.8062 922.9518 927.9637 941.1032 949.0723 951.8335 975.6074 985.5285 989.7771 990.5143 991.6160 994.3570 998.6973 1002.5835 1029.3720 1032.8449 1054.7206 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