Gaussian 09 GINC-KIMIK2029 CBGUSER 000192616 EM64L-G09RevD.01 18-Oct-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 378.2370999999997 0 1 AuxInfo=1/0/N:21,28,26,29,25,23,22,18,24,27,19,14,12,15,20,17,16,13,11,7,9,10,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,22.2,23.2,24.2,28.1/rA:50OOOO1NN2NN2NN2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s5s12;s3s12;s1s14;s4s7s15;s5s8;s5s6;s6s17;s9s10s19;s7;s8s10;s9;s23;s24;s24;s11s25;s26;s27s28;s12;s13;s14;s15;s2;s3;s18;s7;s21;s21;s21;s9;s22;s23;s23;s25;s26;s28;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14076.inp" -scrdir="/scratch/" chk=000192616.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 000192616 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 16 16 16 14 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 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 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 17 18 19 21 21 21 22 23 23 23 24 24 25 25 26 26 27 28 28 29 13 15 12 34 14 35 16 13 17 18 18 19 16 21 37 17 22 20 23 41 20 22 27 49 50 13 14 30 31 15 32 16 33 19 36 20 38 39 40 42 24 43 44 25 26 27 45 28 46 29 29 47 48 1.4309 1.4457 1.4277 0.9874 1.4118 0.9998 1.2172 1.4787 1.4022 1.4408 1.3334 1.4088 1.389 1.4771 1.0147 1.3762 1.3626 1.3647 1.484 1.0213 1.3868 1.3676 1.412 1.0088 1.0093 1.5563 1.5529 1.1104 1.1199 1.5526 1.114 1.5367 1.1165 1.4336 1.0941 1.4308 1.1028 1.1098 1.1025 1.1034 1.5102 1.1171 1.1212 1.3979 1.4009 1.4109 1.0872 1.3998 1.0864 1.4136 1.3922 1.0908 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 13 12 14 13 13 17 18 16 16 21 17 20 20 23 20 27 27 49 2 2 2 13 13 14 1 1 1 5 5 12 3 3 3 12 12 15 1 1 1 14 14 16 4 4 7 5 5 8 5 5 6 6 6 17 9 9 10 7 7 7 38 38 39 8 8 10 9 9 9 24 24 43 23 23 25 24 24 27 24 24 28 11 11 25 26 26 29 27 27 28 1 2 3 5 5 5 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 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 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 34 35 17 18 18 19 21 37 37 22 23 41 41 22 49 50 50 13 14 30 14 30 30 5 12 31 12 31 31 12 15 32 15 32 32 14 16 33 16 33 33 7 15 15 8 19 19 6 36 36 17 20 20 10 19 19 38 39 40 39 40 40 10 42 42 24 43 44 43 44 44 25 26 26 27 45 45 28 46 46 25 29 29 29 47 47 28 48 48 111.3094 109.8959 110.96 124.3986 129.1349 106.326 106.2431 120.7257 122.6505 116.6191 112.9092 122.2118 119.5103 118.2771 118.8877 116.9295 116.9294 112.6444 107.4564 106.218 110.551 105.1736 113.7242 113.2251 108.3543 108.1244 104.9642 111.079 110.5108 113.4805 113.1289 109.8664 103.9634 105.0907 112.2143 112.7647 108.5213 108.1107 103.608 113.1352 111.8441 111.0792 122.2534 124.2636 113.4829 129.3889 105.653 124.9464 111.6734 120.4224 127.8817 110.1037 132.8643 117.0318 120.1859 121.3997 118.4144 110.7392 110.5571 110.6884 107.7495 109.1337 107.8761 127.8005 116.6416 115.5579 110.2043 109.0436 110.0135 112.0011 110.1526 105.3124 119.7575 119.6303 120.609 119.4351 120.1959 120.3576 119.5497 120.6003 119.85 119.8407 119.9219 120.1285 120.9802 119.4712 119.5481 119.2944 120.4224 120.2768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 13 34 34 34 35 35 35 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 37 37 16 16 16 37 37 37 22 22 17 17 23 23 41 41 20 20 20 41 41 41 22 22 20 20 49 49 50 50 2 2 2 14 14 14 30 30 30 2 2 2 13 13 13 30 30 30 3 3 3 12 12 12 32 32 32 1 1 14 14 33 33 5 5 8 8 6 6 17 17 9 9 43 43 44 44 23 23 26 26 23 23 25 25 24 24 45 45 24 24 46 46 11 11 25 25 26 26 47 47 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 13 13 13 15 15 15 12 12 12 14 14 14 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 16 16 16 16 21 21 21 21 21 21 17 17 22 22 20 20 20 20 23 23 23 23 23 23 20 20 22 22 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 12 31 14 16 33 13 14 30 12 15 32 1 12 31 1 12 31 8 19 8 19 6 36 6 36 5 36 17 20 4 15 4 15 38 39 40 38 39 40 5 19 10 42 10 19 10 19 24 43 44 24 43 44 9 19 8 42 25 29 25 29 1 5 31 1 5 31 1 5 31 3 15 32 3 15 32 3 15 32 1 16 33 1 16 33 1 16 33 4 7 4 7 4 7 6 20 6 20 9 10 9 10 25 26 25 26 25 26 27 45 27 45 28 46 28 46 11 29 11 29 29 47 29 47 28 48 28 48 27 48 27 48 -107.3403 13.1446 134.5736 -7.4876 115.5732 -126.4895 101.0001 -146.8384 -23.6328 -28.4508 88.6369 -150.4455 -179.5799 61.7909 -65.0868 -4.4944 -123.1236 109.9988 -5.4806 175.734 178.4898 -0.2955 -175.5494 6.0469 0.2265 -178.1772 -0.0509 178.205 -0.1432 -179.9408 0.9431 -178.9121 -179.868 0.2768 118.0503 -1.3002 -120.7759 -61.1858 179.4638 59.9881 -179.5618 -0.9887 0.2592 -179.7617 -0.785 179.2849 179.533 -0.3971 -161.865 74.814 -40.2136 17.8208 -105.5003 139.4722 -179.8306 0.1015 0.1616 -179.8177 -160.4393 23.349 -22.5034 161.2849 99.5781 -141.6543 -16.4247 -13.2915 105.4761 -129.2943 -137.7277 -18.9601 106.2695 14.6833 -105.178 131.9326 128.423 8.5616 -114.3277 -106.8265 133.3122 10.4228 -123.2588 116.765 -9.5795 -1.2529 -121.2291 112.4263 121.2817 1.3055 -125.039 -9.3953 170.4565 110.8154 -69.3328 -122.4344 57.4175 0.2801 -179.8864 -178.5747 1.2588 -1.0215 179.0472 179.1919 -0.7394 57.6946 -122.947 179.2743 -1.3673 -63.8742 115.4842 179.1056 0.3243 -0.2464 -179.0277 -178.9608 0.997 0.392 -179.6501 -175.9287 0.2751 2.8506 179.0544 -0.5746 179.6901 179.4672 -0.2681 175.75 -3.3332 -0.4507 -179.5339 0.6028 179.6873 -179.6621 -0.5776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 300 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= 23436 NPrTT= 120967 LenC2= 17416 LenP2D= 52604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.66D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00123 0.00229 0.00391 0.00593 0.00676 0.00958 0.01002 0.01034 0.01158 0.01183 0.01249 0.01313 0.01510 0.01533 0.01686 0.01723 0.01811 0.01832 0.01846 0.01952 0.01979 0.02027 0.02051 0.02077 0.02092 0.02120 0.02141 0.02146 0.02150 0.02402 0.02912 0.03426 0.03797 0.03878 0.04854 0.04927 0.05032 0.05199 0.05219 0.05445 0.05699 0.06187 0.06371 0.06452 0.07172 0.07366 0.07602 0.07790 0.07948 0.08285 0.10011 0.10260 0.13127 0.13532 0.15101 0.15883 0.15944 0.15973 0.15983 0.15995 0.16000 0.16000 0.16000 0.16003 0.16018 0.16028 0.16066 0.16269 0.16439 0.17283 0.18346 0.19811 0.21204 0.21616 0.21981 0.22023 0.22075 0.23244 0.23394 0.23546 0.24009 0.24356 0.24732 0.24843 0.24964 0.24992 0.25027 0.25101 0.25180 0.25852 0.26830 0.27572 0.28913 0.30774 0.31417 0.31573 0.31758 0.31911 0.32016 0.32188 0.32603 0.32840 0.33228 0.33342 0.33392 0.33582 0.34185 0.34570 0.34753 0.34935 0.35074 0.35220 0.35286 0.35548 0.37012 0.37694 0.39834 0.39902 0.40741 0.41443 0.41577 0.41997 0.43236 0.44146 0.44265 0.44798 0.45203 0.45263 0.45399 0.45648 0.46090 0.46134 0.46688 0.47538 0.48360 0.49328 0.49531 0.49968 0.51555 0.51901 0.53156 0.55582 0.90823 RFO step: Lambda=-3.23834023D-08. 1 2 3 0.00143683 0.00000108 0.00000000 0.00000064 0.00000033 0.00000033 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 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2.21166 1.93997 2.31044 2.03276 2.09981 2.11778 2.06559 1.93806 1.87906 1.94120 1.90205 1.90197 1.90073 2.23871 2.02649 2.01798 1.97268 1.91888 1.84808 1.90861 1.94094 1.87142 2.10000 2.09144 2.09141 2.10989 2.08359 2.08971 2.08560 2.09659 2.10100 2.10447 2.10428 2.07444 2.11176 2.09011 2.08130 2.09325 2.09058 2.09935 -1.81920 0.27817 2.39284 0.07078 2.20538 -1.96933 1.46825 -2.88108 -0.72150 -0.50709 1.52154 -2.63494 -3.02404 1.19807 -0.95427 0.01613 -2.04495 2.08590 -0.08446 3.06441 3.13959 0.00527 -3.06262 0.10164 -0.00903 -3.12796 0.00856 3.12594 -0.00505 3.13080 -0.01108 3.09210 -3.03844 0.06473 2.12285 0.04202 -2.03902 -1.13428 3.06807 0.98703 -3.13929 -0.00648 -0.00228 3.13985 0.03090 -3.11256 -3.13726 0.00247 -2.25741 1.88773 -0.12844 0.91134 -1.22670 3.04031 3.14053 0.00075 0.00501 -3.13712 3.14003 -0.00016 -0.00652 3.13647 1.44219 -2.75234 -0.63399 -0.51120 1.57746 -2.58738 -2.65490 -0.56624 1.55211 0.61194 -1.50804 2.70234 2.65031 0.53032 -1.54248 -1.51683 2.64637 0.57357 -2.51877 1.63538 -0.48816 -0.38423 -2.51326 1.64638 1.68179 -0.44725 -2.57079 -0.20078 2.97909 1.88710 -1.21621 -2.28649 0.89338 -0.00025 -3.13710 -3.13467 0.01167 -0.00020 3.13956 3.13540 -0.00802 0.76369 -2.40572 2.90746 -0.26196 -1.31228 1.80149 3.10886 -0.03350 -0.00491 3.13592 -3.10516 0.03827 0.00875 -3.13101 -3.14102 -0.00080 0.00135 3.14156 -0.00699 -3.14080 3.13276 -0.00105 -3.14034 -0.00360 0.00263 3.13937 0.00127 -3.13544 3.13512 -0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.007400 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.761872e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 17 18 19 21 21 21 22 23 23 23 24 24 25 25 26 26 27 28 28 29 13 15 12 34 14 35 16 13 17 18 18 19 16 21 37 17 22 20 23 41 20 22 27 49 50 13 14 30 31 15 32 16 33 19 36 20 38 39 40 42 24 43 44 25 26 27 45 28 46 29 29 47 48 1.454 1.4734 1.4666 0.9878 1.4514 0.999 1.2661 1.4812 1.3987 1.4118 1.3484 1.4081 1.3818 1.4686 1.0249 1.3699 1.3692 1.3679 1.4711 1.0231 1.3794 1.3662 1.3968 1.0154 1.0154 1.5502 1.5525 1.1029 1.1042 1.566 1.1018 1.543 1.1069 1.4178 1.0905 1.4293 1.1051 1.1015 1.1054 1.0945 1.526 1.1084 1.1053 1.4125 1.417 1.4232 1.0975 1.414 1.0961 1.4262 1.4079 1.0962 1.0971 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 13 12 14 13 13 17 18 16 16 21 17 20 20 23 20 27 27 49 2 2 2 13 13 14 1 1 1 5 5 12 3 3 3 12 12 15 1 1 1 14 14 16 4 4 7 5 5 8 5 5 6 6 6 17 9 9 10 7 7 7 38 38 39 8 8 10 9 9 9 24 24 43 23 23 25 24 24 27 24 24 28 11 11 25 26 26 29 27 27 28 1 2 3 5 5 5 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 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 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 34 35 17 18 18 19 21 37 37 22 23 41 41 22 49 50 50 13 14 30 14 30 30 5 12 31 12 31 31 12 15 32 15 32 32 14 16 33 16 33 33 7 15 15 8 19 19 6 36 36 17 20 20 10 19 19 38 39 40 39 40 40 10 42 42 24 43 44 43 44 44 25 26 26 27 45 45 28 46 46 25 29 29 29 47 47 28 48 48 109.631 110.2199 105.8555 123.8807 128.9333 106.9855 104.5732 122.453 118.0176 119.2085 111.124 124.3351 116.6291 119.0184 118.8795 120.8337 120.85 118.3159 111.5227 104.8106 111.313 103.0392 111.681 114.0356 109.805 107.2012 108.5471 110.5765 108.6673 112.0046 113.3801 112.1476 106.7187 103.0717 110.5238 111.0809 107.1396 111.1811 107.8837 111.6992 108.7071 110.093 124.1353 123.8345 111.9907 127.9762 105.1148 126.9075 112.1725 121.0916 126.7214 111.1514 132.3793 116.4685 120.3092 121.3407 118.35 111.0403 107.663 111.2239 108.9802 108.9755 108.9025 128.2674 116.1099 115.6227 113.0282 109.945 105.8888 109.3539 111.207 107.2214 120.3248 119.8275 119.8285 120.8874 119.3807 119.7318 119.4961 120.1268 120.377 120.5758 120.5668 118.8574 120.9954 119.7538 119.2492 119.9333 119.7821 120.284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 13 34 34 34 35 35 35 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 37 37 16 16 16 37 37 37 22 22 17 17 23 23 41 41 20 20 20 41 41 41 22 22 20 20 49 49 50 50 2 2 2 14 14 14 30 30 30 2 2 2 13 13 13 30 30 30 3 3 3 12 12 12 32 32 32 1 1 14 14 33 33 5 5 8 8 6 6 17 17 9 9 43 43 44 44 23 23 26 26 23 23 25 25 24 24 45 45 24 24 46 46 11 11 25 25 26 26 47 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 13 13 13 15 15 15 12 12 12 14 14 14 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 16 16 16 16 21 21 21 21 21 21 17 17 22 22 20 20 20 20 23 23 23 23 23 23 20 20 22 22 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 12 31 14 16 33 13 14 30 12 15 32 1 12 31 1 12 31 8 19 8 19 6 36 6 36 5 36 17 20 4 15 4 15 38 39 40 38 39 40 5 19 10 42 10 19 10 19 24 43 44 24 43 44 9 19 8 42 25 29 25 29 1 5 31 1 5 31 1 5 31 3 15 32 3 15 32 3 15 32 1 16 33 1 16 33 1 16 33 4 7 4 7 4 7 6 20 6 20 9 10 9 10 25 26 25 26 25 26 27 45 27 45 28 46 28 46 11 29 11 29 29 47 29 47 28 48 28 48 27 48 27 -104.2342 15.9331 137.1029 4.0617 126.3684 -112.8226 84.1208 -165.0773 -41.3399 -29.042 87.1894 -150.9579 -173.2572 68.6481 -54.6685 0.9078 -117.1869 119.4965 -4.8522 175.5739 179.891 0.3171 -175.4616 5.8322 -0.5247 -179.2308 0.4866 179.1043 -0.2754 179.3819 -0.6442 177.1437 -174.0826 3.7052 121.6749 2.4521 -116.7825 -64.9618 175.8154 56.5808 -179.8484 -0.3628 -0.1486 179.9137 1.7681 -178.3378 -179.7641 0.13 -129.3731 108.1255 -7.3903 52.1931 -70.3082 174.176 179.9372 0.04 0.3028 -179.7593 179.8883 -0.0356 -0.3493 179.7268 82.6374 -157.6882 -36.3255 -29.2873 90.387 -148.2503 -152.1062 -32.4318 88.9309 35.0607 -86.4073 154.8289 151.8528 30.3849 -88.379 -86.9154 151.6167 32.8528 -144.3183 93.6987 -27.9774 -22.019 -144.002 94.3219 96.3562 -25.6267 -147.3028 -11.5591 170.6453 108.068 -69.7276 -131.0594 51.1449 -0.0327 -179.7499 -179.6127 0.6701 -0.0033 179.8928 179.6396 -0.4643 43.6738 -137.9252 166.5043 -15.0947 -75.2741 103.1269 178.1198 -1.9248 -0.2812 179.6742 -177.9063 2.2003 0.5027 -179.3907 -179.9735 -0.0483 0.0713 179.9965 -0.4014 -179.9555 179.4917 -0.0623 -179.9212 -0.2018 0.1536 179.873 0.0715 -179.6465 179.6278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.2370999999997 AuxInfo=1/0/N:21,28,26,29,25,23,22,18,24,27,19,14,12,15,20,17,16,13,11,7,9,10,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,22.2,23.2,24.2,28.1/rA:50OOOO1NN2NN2NN2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s5s12;s3s12;s1s14;s4s7s15;s5s8;s5s6;s6s17;s9s10s19;s7;s8s10;s9;s23;s24;s24;s11s25;s26;s27s28;s12;s13;s14;s15;s2;s3;s18;s7;s21;s21;s21;s9;s22;s23;s23;s25;s26;s28;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.197546 0.000000 3.441894 2.530391 0.000000 2.703524 5.360753 4.607920 0.000000 2.359358 3.610885 4.689822 3.508053 0.000000 4.161331 5.876015 6.679402 3.966447 2.296338 0.000000 3.662386 5.419433 3.636859 2.283700 5.030415 5.989495 0.000000 4.493503 3.830360 5.690841 5.871936 2.511779 3.650976 7.055811 0.000000 6.974174 7.761591 8.997661 6.945959 4.696812 3.103063 8.784914 4.240437 0.000000 6.448347 6.262592 7.913656 7.175471 4.122747 3.790701 8.671365 2.451790 2.385140 0.000000 10.883825 11.974482 12.408586 9.614551 8.969961 7.015905 11.128208 8.949903 5.277444 7.148932 0.000000 2.419732 1.427735 2.475344 4.156632 2.502765 4.668461 4.470458 3.254781 6.735454 5.530811 10.703542 0.000000 1.430926 2.406983 3.562343 3.603912 1.478674 3.728560 4.607243 3.116695 6.125539 5.239682 10.384958 1.556291 0.000000 2.434430 2.385062 1.411839 3.477277 3.387707 5.282371 3.109448 4.669571 7.669899 6.767874 11.100529 1.552935 2.469581 0.000000 1.445676 3.279163 2.427670 2.439121 3.282690 4.976930 2.447845 5.242167 7.772017 7.228071 11.210124 2.465265 2.375088 1.552577 0.000000 2.415113 4.673694 3.521281 1.217186 3.749120 4.773060 1.388981 5.946662 7.677801 7.566242 10.488877 3.605455 3.400244 2.578165 1.536744 0.000000 3.705658 4.090108 5.547614 4.735985 1.402194 2.329889 6.211933 1.376170 3.710158 2.742885 8.328006 3.141834 2.548594 4.312147 4.548653 5.010615 0.000000 2.850450 4.928393 5.567963 2.915677 1.440828 1.333446 4.913908 3.628846 4.353884 4.552531 8.195076 3.717640 2.636628 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3.840704 3.656330 3.776724 2.259072 0.000000 4.584813 5.681769 6.419578 5.367528 2.236254 1.408115 6.922468 2.493947 2.438811 2.412058 6.644686 4.397208 3.670357 5.078659 5.398064 5.764560 1.417823 2.180943 0.000000 5.959854 6.702623 7.550347 6.758580 3.573563 2.595941 8.266083 2.883473 1.367863 1.379373 5.957187 5.497455 4.923836 6.292423 6.761559 7.154604 2.420666 3.594720 1.429315 0.000000 4.980102 6.569333 4.566117 2.886734 6.264051 6.837954 1.468596 8.431468 9.672207 9.869243 10.970031 5.876384 5.984648 4.410601 3.830705 2.498812 7.476323 5.852749 7.752268 9.059309 0.000000 5.788023 5.455980 6.876769 7.403299 3.617155 4.103870 8.467383 1.369222 3.619581 1.366208 7.402638 4.620382 4.412590 5.839399 6.568921 7.423295 2.259090 4.455483 2.718626 2.364215 9.537350 0.000000 8.398492 9.174401 9.911431 8.856476 6.042904 4.563294 10.465162 5.209798 1.471089 2.894065 4.998262 7.971663 7.426426 8.692240 9.176959 9.399940 4.930810 5.811420 3.818397 2.510996 11.078636 4.260074 0.000000 9.343986 10.135123 10.554123 9.444181 7.022635 5.357517 10.970208 6.351956 2.499838 4.102493 3.742108 8.858980 8.442048 9.399848 9.960727 10.019558 6.001800 6.647970 4.821512 3.650194 11.427939 5.434254 1.526020 0.000000 9.152822 9.817515 9.930640 9.050409 6.895583 5.311384 10.365781 6.351679 2.975551 4.367099 2.449218 8.500758 8.282165 8.879758 9.569168 9.550598 5.964444 6.517049 4.854847 3.882198 10.749374 5.557543 2.549595 1.412479 0.000000 10.628287 11.518160 11.952550 10.636638 8.329767 6.553011 12.247078 7.671320 3.699975 5.348087 4.244646 10.245279 9.764324 10.781309 11.285537 11.286978 7.325416 7.878693 6.107804 4.933780 12.638041 6.701214 2.547070 1.416966 2.448252 0.000000 10.285472 10.945301 10.818763 9.922769 8.111345 6.478156 11.134327 7.667599 4.355336 5.753364 1.396761 9.610616 9.481656 9.849798 10.578449 10.434421 7.261740 7.655074 6.160730 5.279044 11.374764 6.898892 3.864108 2.466653 1.423167 2.847889 0.000000 11.612096 12.487102 12.696272 11.384722 9.353559 7.521820 12.901862 8.782082 4.864995 6.516420 3.732342 11.177152 10.793487 11.588758 12.148574 12.040712 8.406391 8.836327 7.179899 6.082030 13.173106 7.838109 3.843614 2.445451 2.815775 1.414010 2.453657 0.000000 11.469294 12.241150 12.194006 11.071017 9.269231 7.499970 12.403034 8.791944 5.136552 6.695988 2.451782 10.906200 10.679372 11.182179 11.840498 11.664308 8.390329 8.749058 7.213181 6.234678 12.599876 7.933735 4.362461 2.836855 2.453328 2.456043 1.426236 1.407936 0.000000 3.346092 2.131424 3.047841 5.091645 2.591499 4.504491 5.254757 2.683377 6.160949 4.824051 8.809015 1.102867 2.209681 2.240827 3.405149 4.529425 2.792234 3.786753 4.003830 4.904654 6.517938 3.852714 7.301631 8.143032 7.738585 9.546311 8.838499 10.451223 10.150144 0.000000 2.086755 2.630340 4.479196 4.744779 2.111899 4.271247 5.621518 3.022810 6.369520 5.247854 10.309874 2.214726 1.104173 3.365167 3.231300 4.478790 2.805809 3.292427 4.024817 5.140341 6.948197 4.337646 7.612154 8.769090 8.758847 10.053744 10.032626 11.173101 11.175021 2.771740 0.000000 3.017113 3.328083 2.059257 3.313736 3.146973 4.474027 3.062849 4.610154 6.826956 6.285066 8.707756 2.196237 2.914551 1.101755 2.215251 2.620981 4.002174 3.540903 4.691790 5.861619 4.162746 5.707542 8.137956 8.702957 8.077570 10.077387 8.964518 10.797293 10.311315 2.456708 3.968136 0.000000 2.097141 3.032820 2.551264 3.245156 4.213485 6.005683 2.647331 6.007472 8.795808 8.139139 11.557923 2.964416 3.066388 2.188499 1.106925 2.186281 5.466778 4.684813 6.393645 7.741731 4.079726 7.351197 10.191925 11.018722 10.639863 12.349073 11.657536 13.231574 12.928460 4.017988 3.656070 3.056140 0.000000 3.766255 0.987830 3.522599 6.220051 4.019268 6.260500 6.093916 3.861618 7.947462 6.296814 11.039293 2.031782 2.883388 3.265287 3.948585 5.447562 4.338659 5.353348 5.737245 6.605974 7.532342 5.061757 9.027662 10.059424 9.817838 11.428111 10.991680 12.444020 12.259667 2.315992 2.709472 4.090087 3.965761 0.000000 3.797833 2.019742 0.999018 5.159036 4.818228 6.801432 4.042735 5.649223 9.010813 7.866575 11.128709 2.457101 3.728840 1.974078 2.872042 4.019158 5.599187 5.711489 6.734296 7.826648 5.394043 6.877257 10.239851 10.982963 10.433552 12.389253 11.387907 13.198606 12.755925 3.049765 4.284369 2.824356 2.661144 2.852371 0.000000 2.605951 5.201652 5.196698 2.281097 2.184654 2.183117 4.318697 4.587457 5.275011 5.615686 8.554951 3.956161 2.915901 3.796824 3.244570 3.026592 3.292621 1.090541 3.247860 4.639895 5.031582 5.523311 6.745741 7.496327 7.316054 8.680126 8.364739 9.574953 9.445163 4.335637 3.673129 3.531873 4.246677 5.744108 5.699277 0.000000 3.941234 4.708091 2.609820 3.229198 5.483656 6.738672 1.024948 7.355460 9.509990 9.179380 11.202591 4.329488 4.794249 2.841813 2.498172 2.071349 6.673994 5.579416 7.324172 8.634262 2.162491 8.574104 10.901213 11.430546 10.788888 12.749922 11.566352 13.411946 12.880525 5.072722 5.680033 3.022301 2.435930 5.691734 3.326436 4.991373 0.000000 5.623424 7.170522 5.174292 3.661922 7.160854 7.820385 2.131484 9.353765 10.713641 10.884434 12.055369 6.646791 6.746398 5.186083 4.465155 3.237568 8.423836 6.783050 8.750978 10.085206 1.105054 10.506103 12.133084 12.506187 11.845098 13.706865 12.466918 14.246980 13.681062 7.372912 7.638974 5.092362 4.469578 8.152071 5.907956 5.907956 2.584314 0.000000 4.957030 6.978438 5.229480 2.409230 6.069621 6.325192 2.086108 8.361853 9.183564 9.615078 10.590894 6.130759 5.992110 4.784655 4.065085 2.547414 7.279878 5.428348 7.382593 8.685687 1.101538 9.411684 10.596414 10.923029 10.304327 12.073170 10.922710 12.604045 12.082574 6.744929 6.951232 4.438168 4.489144 7.906730 6.060596 4.519063 3.013102 1.796201 0.000000 5.645852 6.905233 4.648842 3.620072 6.645114 7.118777 2.134043 8.650382 9.764913 9.976925 10.533978 6.160371 6.465176 4.646231 4.423878 3.212118 7.740033 6.252548 7.968895 9.192641 1.105425 9.682136 11.117714 11.343692 10.545410 12.554602 11.063368 12.992411 12.312636 6.654980 7.489941 4.213356 4.746075 7.850925 5.560357 5.545028 2.541376 1.799311 1.795633 0.000000 6.881955 8.243184 8.691200 6.932594 4.706156 2.734877 8.711868 4.809250 1.023126 3.285751 5.229343 6.907447 6.181189 7.373043 7.626288 7.624345 3.986887 4.077512 2.588041 2.042641 9.218506 4.405642 2.161277 2.794328 3.158528 3.856372 4.391571 4.905029 5.132321 6.452982 6.542217 6.769224 8.683878 8.306781 9.135215 4.863779 9.270521 10.248211 8.638657 9.329401 0.000000 6.559854 5.771992 7.369166 8.350596 4.546927 5.197576 9.264745 2.095620 4.468625 2.087484 7.928676 5.160136 5.131382 6.476117 7.303167 8.272264 3.256941 5.497292 3.812622 3.330918 10.389280 1.094459 4.845086 5.989142 6.137046 7.188584 7.431770 8.309583 8.425772 4.332426 4.932764 6.423298 7.997882 5.218172 7.258653 6.548222 9.280374 11.340526 10.334287 10.508822 5.340069 0.000000 8.864965 9.804252 10.686678 9.367988 6.570295 5.033233 11.121990 5.792539 2.122522 3.530805 5.865392 8.639846 7.940348 9.411799 9.765336 9.987700 5.499902 6.285446 4.381497 3.156226 11.736845 4.854092 1.108407 2.162962 3.442916 2.621580 4.623667 4.029508 4.846302 8.044375 8.022331 8.919557 10.760647 9.630216 10.982758 7.182154 11.601782 12.764694 11.195435 11.850457 2.599845 5.402144 0.000000 8.487806 8.895211 9.797996 9.232349 6.093092 4.989637 10.696485 4.816779 2.067900 2.361803 5.322684 7.792415 7.374438 8.650263 9.261687 9.646413 4.833271 6.115660 3.975887 2.549999 11.416978 3.673756 1.105338 2.184227 2.978945 3.173115 4.284300 4.403494 4.856203 7.031637 7.481704 8.160436 10.232122 8.645320 10.043946 7.128493 11.038318 12.474278 11.027080 11.439649 2.996011 4.058531 1.782077 0.000000 8.252772 8.799073 8.860168 8.220387 6.019003 4.626823 9.419293 5.500455 2.709086 3.769371 2.689569 7.482722 7.359584 7.842495 8.601612 8.632457 5.113242 5.730812 4.112913 3.283806 9.860685 4.819672 2.745502 2.172726 1.097514 3.439437 2.186140 3.913275 3.450056 6.702000 7.886062 7.036761 9.661298 8.823063 9.362587 6.549941 9.794580 10.961782 9.482832 9.646447 2.957608 5.447891 3.794166 3.006129 0.000000 10.956390 11.916021 12.535922 11.093707 8.666022 6.901231 12.817957 7.952337 3.998315 5.588744 5.340724 10.685119 10.088451 11.312496 11.731782 11.782250 7.639722 8.229316 6.433261 5.227446 13.254074 6.946029 2.752265 2.183651 3.442492 1.096105 3.943972 2.183668 3.447804 10.025240 10.275739 10.679049 12.775536 11.779291 12.923573 9.039407 13.339643 14.305134 12.657298 13.245821 4.181458 7.396003 2.371117 3.351815 4.344851 0.000000 12.609441 13.542900 13.778037 12.346209 10.359785 8.479220 13.916677 9.785552 5.807741 7.475657 4.614382 12.236214 11.808435 12.655553 13.178198 13.044595 9.414221 9.809044 8.169173 7.058661 14.153820 8.811898 4.721994 3.439025 3.911964 2.177054 3.443386 1.096199 2.166138 11.521121 12.160243 11.867510 14.262874 13.488010 14.280348 10.526030 14.451389 15.218235 13.549735 13.980381 5.815947 9.252032 4.716865 5.272490 5.009464 2.512320 0.000000 12.368966 13.131394 12.941754 11.824005 10.218096 8.439488 13.081934 9.794471 6.203967 7.745972 2.693152 11.787681 11.616224 11.982699 12.664690 12.417380 9.382334 9.663559 8.215170 7.285423 13.190679 8.955840 5.459519 3.933942 3.449508 3.449052 2.189100 2.178020 1.097093 11.026452 12.156462 11.068212 13.754413 13.177824 13.541125 10.310435 13.560930 14.262474 12.674509 12.838138 6.149894 9.429920 5.921838 5.931317 4.360168 4.352173 2.496814 0.000000 11.301304 11.828493 11.279998 10.621350 9.317534 7.816470 11.520144 9.039068 6.213468 7.425004 1.015358 10.500464 10.591622 10.501481 11.338087 11.050927 8.619740 8.841912 7.637692 6.967259 11.579780 8.404150 5.910849 4.567459 3.372452 4.845534 2.106109 4.064629 2.666380 9.720599 11.281425 9.512578 12.395703 11.965314 11.940137 9.425109 11.906581 12.648792 11.199139 11.082545 6.158377 8.905289 6.719281 6.247402 3.702047 5.926791 4.774363 2.474677 0.000000 9.681771 10.095465 9.572860 9.157719 7.715529 6.414252 9.985009 7.446515 5.112950 6.069053 1.015440 8.779385 8.936489 8.799871 9.693300 9.497798 7.038868 7.343854 6.172178 5.623775 10.164892 6.918406 5.102576 4.069927 2.664963 4.843067 2.106341 4.555389 3.375414 7.989710 9.645042 7.828179 10.737150 10.240354 10.212176 7.964200 10.321953 11.252487 9.852042 9.698519 5.126203 7.459661 6.072930 5.347165 2.471578 5.924735 5.508134 3.705715 1.743610 0.000000 0.2838920 0.0663257 0.0600400 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= 306 306 306 306 306 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 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= 23436 NPrTT= 120967 LenC2= 17573 LenP2D= 52942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.96D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 305 306 306 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1380.49177231759 -1380.43393390193 0.057838415659 -1380.81341746770 -0.379483565774 -1380.71682248961 0.096594978098 -1380.90432597784 -0.187503488235 -1380.92437258897 -0.020046611127 -1380.92556623112 -0.001193642150 -1380.92583003763 -0.000263806509 -1380.92584672164 -0.000016684009 -1380.92579909416 0.000047627474 -1380.92580602642 -0.000006932260 -1380.92580322963 0.000002796786 -1380.92580675640 -0.000003526768 -1380.92580684869 -0.000000092290 -1380.92580685179 -0.000000003096 -1380.92580685200 -0.000000000213 -1380.92580685219 -0.000000000192 -1380.92580685204 0.000000000153 -1380.92580685 18 1.375237127431e+03 -8.546565869337e+03 3.129800321188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.57044915e-01 -1.03098807e+00 1.07428805e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 7 7 7 7 7 7 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 0.000233852 0.002366887 -0.012779302 0.012567156 0.023762918 0.004490142 0.028185355 0.009926664 0.014234733 -0.052448789 -0.025324599 -0.031769111 -0.013962724 -0.005192361 -0.000944442 -0.012971122 -0.003110306 0.000115822 -0.007665945 -0.012579799 -0.001886314 0.011091704 -0.001548629 -0.002271368 -0.006753174 0.008183104 0.008681239 -0.003334955 -0.003419961 -0.002148413 0.001933442 0.003472219 -0.009712649 -0.012182322 0.000211220 -0.004861254 -0.011756004 0.000388326 -0.006457491 -0.004298654 -0.013513174 0.004078155 0.004621465 -0.007683239 -0.009255465 0.057729264 0.013471183 0.033651934 -0.012061920 -0.001520344 0.000773084 0.012192190 0.015514665 0.000289519 0.013426888 0.003776745 0.000315542 0.007861754 0.000535483 -0.000196711 -0.002244185 -0.001229013 -0.000566833 -0.003533556 -0.000813584 0.000615295 0.004465590 0.009550077 0.001017132 0.006848075 0.011619754 -0.004633477 -0.003089969 -0.003652032 0.000452191 -0.003314050 0.003879370 -0.003904194 0.000500895 -0.011137165 0.014092522 -0.009168714 0.001252081 -0.007519201 0.000474524 -0.002533282 0.002398807 0.001233119 -0.004453107 -0.006283954 -0.005776341 -0.001450709 0.012044628 -0.002513078 0.002121331 -0.009141054 -0.003009464 -0.003618598 0.011880510 0.001653686 0.000971503 -0.002407367 -0.007323584 -0.002267104 0.001582910 -0.003870927 0.003766749 0.002884741 0.004109504 0.007798575 0.000368680 0.001931340 -0.001066257 0.000199126 0.004360616 0.006622670 0.001233290 0.000462505 -0.000782761 0.002112375 0.002662865 0.000142697 -0.000837221 0.000936916 -0.005324689 -0.002272403 -0.000866028 -0.005244899 0.003445990 0.004831986 -0.004494664 -0.007960716 0.005122576 -0.000530995 0.004045444 0.000469244 0.005142920 -0.003324850 -0.003012498 -0.000257177 -0.002095679 -0.004560573 -0.005474172 0.001081136 -0.009748131 -0.007449398 0.000139860 0.009560195 0.001194877 0.007004661 0.057729264 0.010304890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1380.94972529588 -1380.94974211300 -0.000016817118 -1380.94974198807 0.000000124926 -1380.94974218782 -0.000000199745 -1380.94974220347 -0.000000015657 -1380.94974220971 -0.000000006237 -1380.94974220987 -0.000000000159 -1380.94974220977 0.000000000097 -1380.94974221 8 1.374656967737e+03 -8.542971167504e+03 3.128132442162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-14.037691 -14.027352 -14.004410 -14.003428 -13.999037 -13.994179 -10.017589 -10.010919 -9.989113 -9.989098 -9.985024 -9.977261 -9.972871 -9.960882 -9.960322 -9.946870 -9.933816 -9.933538 -9.930955 -9.908404 -9.898726 -9.894059 -9.891298 -9.887798 -0.998740 -0.972796 -0.956149 -0.948201 -0.946048 -0.901859 -0.867151 -0.853166 -0.836563 -0.825667 -0.794732 -0.757643 -0.730523 -0.713124 -0.707460 -0.681598 -0.656979 -0.655599 -0.628487 -0.602017 -0.597886 -0.588918 -0.573566 -0.546312 -0.541119 -0.535739 -0.535228 -0.524325 -0.505543 -0.498967 -0.483993 -0.475527 -0.470199 -0.466342 -0.455898 -0.443781 -0.438977 -0.436949 -0.427425 -0.416976 -0.413298 -0.410512 -0.403332 -0.396839 -0.393159 -0.388106 -0.379230 -0.377524 -0.373185 -0.366342 -0.361959 -0.354509 -0.347473 -0.345702 -0.335810 -0.330808 -0.326453 -0.323507 -0.315622 -0.307697 -0.303614 -0.295445 -0.270980 -0.264928 -0.263013 -0.247227 -0.246285 -0.241853 -0.237335 -0.227816 -0.225358 -0.215715 -0.213068 -0.201510 -0.187497 -0.168674 -0.058764 -0.037360 -0.033332 -0.030725 -0.011604 -0.008811 -0.005023 0.021641 0.054292 0.060324 0.063279 0.076107 0.079137 0.085599 0.097051 0.099871 0.100451 0.102642 0.105496 0.107647 0.108690 0.111718 0.116177 0.122748 0.130856 0.137762 0.140763 0.143094 0.147159 0.148405 0.151690 0.156278 0.159985 0.165582 0.168991 0.173499 0.174612 0.184638 0.186848 0.191202 0.197026 0.203368 0.211582 0.215488 0.224529 0.225240 0.230935 0.232528 0.233957 0.245011 0.247306 0.255649 0.256132 0.263895 0.271452 0.280156 0.283754 0.288624 0.289326 0.295907 0.296779 0.303467 0.305903 0.310352 0.314019 0.319366 0.324898 0.326358 0.327339 0.335711 0.341252 0.344219 0.354054 0.356757 0.362946 0.364721 0.370319 0.374904 0.381903 0.384117 0.387980 0.390252 0.394067 0.400078 0.402019 0.407990 0.416225 0.418717 0.422090 0.423292 0.433645 0.434770 0.436564 0.443052 0.455080 0.461512 0.465250 0.469604 0.481545 0.488055 0.491115 0.499543 0.504192 0.517487 0.524668 0.530716 0.532888 0.539533 0.543722 0.561505 0.578625 0.583077 0.593575 0.604702 0.611809 0.616226 0.628310 0.632324 0.637378 0.644626 0.648138 0.653797 0.662277 0.671576 0.678875 0.700286 0.706499 0.716377 0.724930 0.730696 0.736193 0.744107 0.757630 0.775312 0.781584 0.795104 0.805875 0.820802 0.827331 0.836193 0.841874 0.850567 0.870824 0.878282 0.887804 0.897770 0.903386 0.905550 0.921706 0.923260 0.937391 0.942283 0.958109 0.969471 0.974467 0.978098 0.980438 0.994499 1.002372 1.009097 1.018664 1.024009 1.056389 1.060231 1.064029 1.078549 1.087197 1.097405 1.100920 1.109276 1.110352 1.115646 1.137869 1.145783 1.167384 1.180528 1.181697 1.208212 1.215291 1.257265 1.266927 1.286916 1.291110 1.322068 1.359898 1.364626 1.396063 1.407420 1.428499 1.442926 1.474075 1.487863 1.533331 1.589863 1.655920 1.708172 1.773800 1.795635 22.308884 22.361502 22.391750 22.461639 22.476183 22.505739 22.536802 22.552091 22.557939 22.563450 22.592052 22.604055 22.620522 22.636908 22.672777 22.708805 22.738404 22.789228 31.461644 31.484168 31.493145 31.499471 31.528142 31.564044 31.577705 41.470616 41.512196 41.548608 41.553775 29.118357 29.116566 29.118031 29.117586 22.043744 22.046194 22.045254 22.047122 22.046438 22.047243 22.046119 15.959132 15.956968 15.957832 15.955673 15.958160 15.956628 15.952545 15.956537 15.955214 15.957573 15.958089 15.950524 15.957182 15.955663 15.956048 15.955237 15.953828 15.955047 2.224084 2.474655 2.282730 2.639018 2.116008 1.860220 1.911665 2.123241 1.847239 2.036819 2.115337 1.582008 1.848865 1.791860 1.712762 1.701775 1.639858 1.645569 1.674964 1.745975 1.681940 1.668554 1.751183 1.500424 1.652341 1.548159 1.508316 1.366810 1.606088 1.544685 1.509504 1.571928 1.311114 1.400563 1.667778 1.510722 1.586557 1.446945 1.350989 1.413679 1.523283 1.366870 1.335125 1.535418 1.570786 1.469063 1.453164 1.497093 1.284068 1.387842 1.493803 1.319067 1.848584 1.433044 1.818336 1.114463 1.798071 2.256146 1.402577 1.748016 1.779718 1.439551 2.227960 1.399298 1.875244 2.038123 2.234347 1.953981 1.648512 1.904131 1.934541 1.383905 2.263711 1.871003 1.681615 1.464561 1.759667 1.912828 2.123219 1.408747 1.558808 1.882380 1.948114 1.970307 1.700747 1.262744 1.813845 1.554067 1.820867 1.354793 1.918868 1.873158 1.488916 1.272718 1.692486 1.261765 1.596173 1.654002 1.688871 1.605783 2.014884 1.270811 1.459585 1.418374 1.492721 1.695071 1.495480 1.660387 1.335400 1.550514 1.235956 1.466745 1.829951 1.662258 1.567475 1.919938 1.639515 1.768367 1.496736 1.499517 1.599011 1.709336 1.833630 1.885515 1.444144 1.372463 1.870606 1.551021 2.003971 1.491192 1.419166 1.416379 1.790171 1.689584 1.941800 1.472147 1.298368 2.083513 1.369266 1.684151 2.020055 1.604310 2.117115 1.664099 1.715635 1.614766 1.665893 1.841672 1.715614 2.480585 1.889683 1.828714 1.720007 1.893197 1.917848 2.264058 2.139025 2.262987 2.384690 2.190588 2.062681 1.840972 2.052042 1.823937 1.963145 2.197819 2.235253 2.043105 2.040422 1.792994 2.090641 2.310691 2.022069 2.056934 2.331905 2.187860 1.924186 2.218727 2.262866 2.163305 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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 1.13240 0.85929 0.94813 0.92253 1.15539 1.12794 1.12723 0.31232 0.29899 0.35494 1.13229 0.85955 0.93663 0.92329 1.12499 0.99698 1.33050 0.40828 0.24450 0.53356 1.13233 0.85947 0.94367 0.91726 1.16653 1.13419 1.14268 0.39293 0.36176 0.40116 1.13251 0.85920 0.97209 0.86091 1.05094 1.27286 1.05543 0.34129 0.42259 0.29806 1.15923 0.83092 0.82970 0.71219 0.96994 1.01753 1.09756 0.08167 0.14957 0.35533 1.15983 0.83025 0.88748 0.78154 0.96533 1.00689 0.92774 0.01399 0.22409 0.28626 1.15916 0.83121 0.82441 0.70409 1.10611 0.95925 1.04542 0.36577 0.09418 0.27344 1.15974 0.83034 0.88241 0.74551 1.04705 0.95725 0.92813 0.12699 0.12310 0.27257 1.15909 0.83118 0.81874 0.73239 0.95491 1.03532 1.13293 0.08542 0.23435 0.38654 1.15969 0.83042 0.87980 0.73079 1.10680 0.93529 0.90506 0.23625 0.07004 0.22935 1.15902 0.83142 0.80967 0.75677 1.00629 1.09604 1.05440 0.26433 0.38991 0.33960 1.17444 0.81400 0.74553 0.58448 0.84688 0.81193 0.89257 0.11715 0.06561 0.13197 1.17448 0.81399 0.75340 0.56548 0.73470 0.89424 0.89469 0.02616 0.16379 0.06430 1.17443 0.81401 0.74195 0.56020 0.84883 0.91699 0.78873 0.12988 0.14156 0.05471 1.17443 0.81391 0.74364 0.59451 0.92251 0.85170 0.78584 0.15790 0.07226 0.05718 1.17455 0.81405 0.79056 0.24173 0.77764 0.89683 0.80677 0.09687 0.08504 0.08319 1.17426 0.81404 0.76485 0.27556 0.85876 0.88240 0.85913 0.01513 0.05348 0.17439 1.17447 0.81407 0.78444 0.47474 0.90590 0.84347 0.79784 0.10153 0.14563 0.17918 1.17419 0.81392 0.74872 0.40769 0.92085 0.85684 0.86615 -0.01293 0.14655 0.21146 1.17438 0.81404 0.77538 0.25350 0.90137 0.85750 0.80178 0.04963 0.02726 0.13001 1.17423 0.81445 0.73240 0.69818 0.96352 0.75660 0.97297 0.21030 0.06817 0.21527 1.17446 0.81423 0.78115 0.47102 0.84148 0.91012 0.80411 0.21229 0.16863 0.20177 1.17425 0.81418 0.72672 0.71042 0.77382 0.92876 0.95834 0.06768 0.14111 0.23010 1.17441 0.81402 0.75753 0.38399 0.89788 0.82643 0.85591 -0.14424 0.01040 -0.12621 1.17427 0.81406 0.73890 0.57330 0.90944 0.86191 0.87499 0.21493 0.18559 0.22455 1.17433 0.81413 0.74432 0.55489 0.89263 0.85681 0.88009 0.12124 0.22457 0.24149 1.17444 0.81407 0.76914 0.30471 0.92150 0.82634 0.80669 -0.18942 0.03257 0.03099 1.17442 0.81414 0.75665 0.51207 0.91482 0.83208 0.85457 0.14954 0.09849 0.07887 1.17432 0.81417 0.74419 0.54680 0.88529 0.87031 0.87754 0.11220 0.22365 0.19086 0.51134 0.19116 0.51271 0.20257 0.51538 0.20786 0.51096 0.23309 0.47892 0.13995 0.46789 0.15534 0.49648 0.15583 0.48869 0.17625 0.51086 0.25757 0.50355 0.22138 0.51071 0.25937 0.48819 0.17877 0.51630 0.24353 0.51345 0.26014 0.50303 0.22393 0.51398 0.24903 0.51603 0.25298 0.51672 0.26472 0.51517 0.26804 0.49596 0.19963 0.49555 0.19738 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 O O O O N N N N N N N 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 -0.239146 -0.490569 -0.451966 -0.265878 -0.203638 -0.083399 -0.363062 -0.073088 -0.370868 -0.083485 -0.707443 -0.184559 -0.085239 -0.171285 -0.173875 0.232788 0.128004 -0.221286 -0.133443 0.215159 -0.606096 -0.379263 -0.525385 0.549873 -0.571936 -0.504496 0.508979 -0.185644 -0.439325 0.297499 0.284718 0.276766 0.255945 0.381129 0.376767 0.347695 0.335060 0.231564 0.275066 0.229916 0.333038 0.240167 0.226413 0.273035 0.236982 0.230989 0.218559 0.216787 0.304407 0.307070 0.00000 7.78439083e-01 -3.73866178e-01 1.86547121e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9786 -0.9503 4.7416 5.2250 -141.5866 -155.6049 -169.5885 10.2332 10.0661 -12.4965 14.0067 -0.0115 -13.9952 10.2332 10.0661 -12.4965 50.7556 -18.1866 10.2239 50.4928 -107.7804 65.2580 -69.0669 1.9588 61.7383 40.4988 -16755.3796 -3114.6791 -1441.9262 273.8818 56.4400 105.1196 83.1343 -368.3223 90.1842 -3022.0986 -3245.1772 -714.7757 -303.8232 -109.0198 202.8395 0 -1380.9497422 7.96E-9 1.732E-5 10.4136376,-0.008581,-10.4050566,7.6081552,7.483934,-9.2908606 C01 [X(C18H21N7O4)] 0.7784391 -0.3738662 1.8654712 @ 0.000054539 -0.000064263 0.000017047 0.000028141 0.000023395 0.000020944 0.000017610 0.000001270 -0.000004229 0.000008934 0.000007231 0.000002379 0.000054107 0.000017725 -0.000015664 -0.000013440 -0.000014708 0.000017593 -0.000001582 0.000005995 0.000012375 0.000007901 -0.000008564 0.000018273 0.000013411 -0.000006833 -0.000007110 0.000002415 -0.000013386 0.000007923 -0.000012942 0.000027275 0.000011843 -0.000031632 -0.000055027 -0.000008773 -0.000094728 0.000035028 0.000011136 0.000008899 0.000007598 0.000005867 -0.000006427 0.000047150 -0.000046225 -0.000017960 -0.000030504 0.000006291 -0.000026367 -0.000016496 0.000018738 0.000019418 0.000006022 0.000002825 0.000023463 0.000010751 -0.000028583 -0.000010019 0.000008530 0.000008923 -0.000001953 0.000006488 -0.000000538 -0.000000196 0.000024254 -0.000041438 -0.000005177 0.000009630 -0.000005590 -0.000003038 -0.000002296 0.000002767 0.000005751 0.000015700 -0.000007443 0.000003884 0.000005331 -0.000015935 0.000007952 -0.000012838 0.000001330 -0.000004418 0.000001723 0.000002080 -0.000009462 0.000005112 -0.000007363 0.000002870 0.000004930 0.000001960 0.000007722 -0.000008076 0.000003861 -0.000014573 0.000010526 -0.000006924 -0.000002557 -0.000002438 0.000014419 0.000001878 -0.000005220 -0.000004015 -0.000004794 -0.000005152 0.000001016 -0.000009151 -0.000002588 0.000003323 -0.000005770 -0.000006848 -0.000002600 0.000000945 -0.000007276 0.000000093 -0.000001810 -0.000003341 0.000004867 0.000000683 -0.000000999 0.000004232 -0.000002382 0.000001683 -0.000000471 0.000001246 -0.000006795 0.000008658 0.000002277 0.000003601 0.000001652 0.000001975 -0.000003204 0.000000626 0.000000196 0.000000704 -0.000000436 0.000000549 0.000002355 -0.000001367 -0.000000944 0.000001668 -0.000003385 -0.000000751 -0.000000797 -0.000000200 -0.000003839 -0.000010004 -0.000002557 0.000009146 -0.000004022 -0.000002196 378.2370999999997 AuxInfo=1/0/N:21,28,26,29,25,23,22,18,24,27,19,14,12,15,20,17,16,13,11,7,9,10,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,22.2,23.2,24.2,28.1/rA:50OOOO1NN2NN2NN2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s5s12;s3s12;s1s14;s4s7s15;s5s8;s5s6;s6s17;s9s10s19;s7;s8s10;s9;s23;s24;s24;s11s25;s26;s27s28;s12;s13;s14;s15;s2;s3;s18;s7;s21;s21;s21;s9;s22;s23;s23;s25;s26;s28;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000192616 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H21N7O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.2370999999997 0 1 AuxInfo=1/0/N:21,28,26,29,25,23,22,18,24,27,19,14,12,15,20,17,16,13,11,7,9,10,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,22.2,23.2,24.2,28.1/rA:50OOOO1NN2NN2NN2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s5s12;s3s12;s1s14;s4s7s15;s5s8;s5s6;s6s17;s9s10s19;s7;s8s10;s9;s23;s24;s24;s11s25;s26;s27s28;s12;s13;s14;s15;s2;s3;s18;s7;s21;s21;s21;s9;s22;s23;s23;s25;s26;s28;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15262.inp" -scrdir="/scratch/" chk=000192616-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 000192616 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 16 16 16 14 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 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| 0.000118 0.000043 0.082640 0.024467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.585142e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2659.2320502468 332 780 332 105 105 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 0 378.2370999999997 AuxInfo=1/0/N:21,28,26,29,25,23,22,18,24,27,19,14,12,15,20,17,16,13,11,7,9,10,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,22.2,23.2,24.2,28.1/rA:50OOOO1NN2NN2NN2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s5s12;s3s12;s1s14;s4s7s15;s5s8;s5s6;s6s17;s9s10s19;s7;s8s10;s9;s23;s24;s24;s11s25;s26;s27s28;s12;s13;s14;s15;s2;s3;s18;s7;s21;s21;s21;s9;s22;s23;s23;s25;s26;s28;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.105857 0.000000 3.654289 2.638110 0.000000 2.809455 5.399276 4.500016 0.000000 2.401533 3.753785 4.584940 3.875432 0.000000 4.201373 5.997948 6.350274 4.346794 2.290939 0.000000 3.704853 5.125009 3.282077 2.340097 5.184240 6.172033 0.000000 4.481180 4.171047 5.679061 6.306555 2.488223 3.654636 7.279965 0.000000 6.993168 7.995777 8.648470 7.392951 4.674159 3.092551 9.044749 4.251129 0.000000 6.449566 6.583567 7.730472 7.657682 4.093528 3.779252 8.947488 2.461380 2.382881 0.000000 10.397833 10.923959 10.498925 9.854163 8.360233 6.881926 10.818838 8.039811 5.239866 6.418839 0.000000 2.418732 1.466590 2.511020 4.416943 2.492208 4.633907 4.517935 3.316426 6.730435 5.568684 9.593536 0.000000 1.453968 2.494431 3.707473 3.853010 1.481201 3.726455 4.690012 3.072602 6.102801 5.204307 9.647999 1.550204 0.000000 2.446079 2.392729 1.451423 3.487759 3.178101 4.942542 3.071421 4.601993 7.373183 6.598649 9.666506 1.552490 2.428855 0.000000 1.473435 3.044945 2.504534 2.481880 3.290260 4.957058 2.426352 5.266866 7.768213 7.247680 10.495694 2.441773 2.392596 1.565987 0.000000 2.488964 4.541471 3.363554 1.266145 3.969793 4.985552 1.381808 6.224992 7.953150 7.874241 10.277779 3.746850 3.553855 2.572959 1.543039 0.000000 3.735894 4.352710 5.435358 5.175685 1.398711 2.331048 6.432865 1.369936 3.691773 2.716832 7.625538 3.178021 2.541699 4.146454 4.577323 5.288655 0.000000 2.873801 4.963900 5.283861 3.250725 1.411828 1.348415 5.038167 3.598581 4.348980 4.527834 7.922028 3.640860 2.610651 3.840705 3.656330 3.776725 2.259072 0.000000 4.584813 5.681769 6.419578 5.367527 2.236254 1.408115 6.922468 2.493948 2.438811 2.412058 6.644686 4.397207 3.670357 5.078659 5.398063 5.764560 1.417823 2.180943 0.000000 5.959855 6.702623 7.550347 6.758580 3.573564 2.595942 8.266083 2.883473 1.367863 1.379372 5.957187 5.497455 4.923837 6.292424 6.761560 7.154605 2.420667 3.594721 1.429316 0.000000 4.980101 6.569333 4.566117 2.886735 6.264051 6.837954 1.468596 8.431468 9.672208 9.869242 10.970031 5.876384 5.984647 4.410601 3.830705 2.498812 7.476323 5.852749 7.752268 9.059309 0.000000 5.788023 5.455980 6.876769 7.403298 3.617155 4.103870 8.467382 1.369222 3.619581 1.366208 7.402638 4.620382 4.412590 5.839399 6.568920 7.423295 2.259090 4.455484 2.718626 2.364215 9.537350 0.000000 8.398491 9.174401 9.911430 8.856475 6.042904 4.563293 10.465162 5.209797 1.471088 2.894064 4.998262 7.971662 7.426426 8.692240 9.176958 9.399940 4.930810 5.811419 3.818397 2.510995 11.078636 4.260073 0.000000 9.343986 10.135123 10.554123 9.444181 7.022636 5.357517 10.970208 6.351956 2.499837 4.102492 3.742109 8.858980 8.442048 9.399848 9.960726 10.019559 6.001800 6.647970 4.821512 3.650194 11.427939 5.434254 1.526020 0.000000 9.152822 9.817515 9.930640 9.050408 6.895583 5.311383 10.365780 6.351679 2.975550 4.367099 2.449217 8.500758 8.282165 8.879758 9.569167 9.550598 5.964444 6.517048 4.854846 3.882198 10.749374 5.557543 2.549595 1.412480 0.000000 10.628287 11.518160 11.952550 10.636637 8.329767 6.553011 12.247078 7.671321 3.699974 5.348087 4.244645 10.245279 9.764324 10.781309 11.285537 11.286978 7.325417 7.878693 6.107803 4.933779 12.638041 6.701214 2.547070 1.416966 2.448252 0.000000 10.285472 10.945301 10.818762 9.922768 8.111345 6.478155 11.134326 7.667599 4.355335 5.753364 1.396761 9.610616 9.481655 9.849798 10.578449 10.434421 7.261740 7.655073 6.160730 5.279044 11.374764 6.898892 3.864109 2.466654 1.423167 2.847889 0.000000 11.612096 12.487102 12.696271 11.384721 9.353559 7.521820 12.901862 8.782082 4.864994 6.516420 3.732342 11.177152 10.793487 11.588758 12.148574 12.040713 8.406392 8.836327 7.179899 6.082029 13.173106 7.838109 3.843614 2.445451 2.815775 1.414010 2.453658 0.000000 11.469293 12.241149 12.194005 11.071017 9.269231 7.499970 12.403034 8.791945 5.136552 6.695988 2.451782 10.906199 10.679372 11.182179 11.840498 11.664307 8.390329 8.749058 7.213181 6.234677 12.599876 7.933735 4.362461 2.836856 2.453328 2.456043 1.426236 1.407936 0.000000 3.346091 2.131424 3.047841 5.091645 2.591498 4.504491 5.254756 2.683377 6.160949 4.824051 8.809015 1.102867 2.209680 2.240827 3.405149 4.529425 2.792233 3.786754 4.003830 4.904654 6.517938 3.852714 7.301630 8.143032 7.738586 9.546310 8.838499 10.451224 10.150144 0.000000 2.086755 2.630340 4.479195 4.744778 2.111898 4.271247 5.621518 3.022809 6.369520 5.247854 10.309874 2.214725 1.104173 3.365167 3.231300 4.478790 2.805808 3.292427 4.024816 5.140341 6.948196 4.337646 7.612153 8.769090 8.758847 10.053744 10.032625 11.173101 11.175020 2.771739 0.000000 3.017112 3.328083 2.059256 3.313736 3.146973 4.474028 3.062849 4.610154 6.826956 6.285066 8.707757 2.196237 2.914551 1.101756 2.215251 2.620981 4.002173 3.540904 4.691791 5.861620 4.162746 5.707542 8.137956 8.702958 8.077570 10.077387 8.964518 10.797293 10.311315 2.456708 3.968136 0.000000 2.097140 3.032820 2.551264 3.245156 4.213484 6.005683 2.647331 6.007471 8.795808 8.139138 11.557923 2.964415 3.066387 2.188499 1.106925 2.186280 5.466777 4.684813 6.393645 7.741731 4.079726 7.351196 10.191924 11.018722 10.639862 12.349073 11.657535 13.231573 12.928459 4.017987 3.656069 3.056139 0.000000 3.766255 0.987831 3.522599 6.220051 4.019268 6.260500 6.093916 3.861617 7.947462 6.296814 11.039292 2.031782 2.883388 3.265287 3.948585 5.447562 4.338658 5.353348 5.737244 6.605974 7.532342 5.061757 9.027661 10.059424 9.817838 11.428111 10.991679 12.444019 12.259667 2.315992 2.709472 4.090087 3.965760 0.000000 3.797833 2.019742 0.999018 5.159037 4.818228 6.801432 4.042735 5.649223 9.010813 7.866574 11.128709 2.457101 3.728840 1.974078 2.872042 4.019158 5.599187 5.711490 6.734296 7.826648 5.394043 6.877256 10.239850 10.982963 10.433552 12.389253 11.387906 13.198606 12.755924 3.049764 4.284370 2.824356 2.661144 2.852371 0.000000 2.605952 5.201652 5.196699 2.281097 2.184654 2.183117 4.318698 4.587457 5.275011 5.615685 8.554952 3.956161 2.915900 3.796825 3.244571 3.026593 3.292620 1.090540 3.247859 4.639895 5.031583 5.523310 6.745741 7.496326 7.316054 8.680125 8.364739 9.574953 9.445163 4.335637 3.673128 3.531874 4.246677 5.744108 5.699277 0.000000 3.941234 4.708091 2.609820 3.229200 5.483656 6.738673 1.024948 7.355461 9.509991 9.179380 11.202592 4.329489 4.794249 2.841813 2.498172 2.071349 6.673993 5.579417 7.324172 8.634263 2.162491 8.574104 10.901213 11.430546 10.788889 12.749923 11.566352 13.411947 12.880525 5.072723 5.680033 3.022301 2.435930 5.691734 3.326436 4.991374 0.000000 5.623424 7.170522 5.174292 3.661922 7.160854 7.820385 2.131485 9.353765 10.713641 10.884434 12.055369 6.646791 6.746398 5.186083 4.465156 3.237568 8.423836 6.783050 8.750978 10.085206 1.105054 10.506103 12.133083 12.506186 11.845098 13.706865 12.466918 14.246979 13.681061 7.372912 7.638974 5.092362 4.469579 8.152071 5.907956 5.907957 2.584315 0.000000 4.957030 6.978437 5.229480 2.409230 6.069621 6.325192 2.086109 8.361854 9.183564 9.615078 10.590895 6.130759 5.992110 4.784656 4.065085 2.547414 7.279878 5.428348 7.382593 8.685688 1.101538 9.411684 10.596414 10.923030 10.304327 12.073169 10.922709 12.604046 12.082574 6.744929 6.951231 4.438168 4.489144 7.906730 6.060596 4.519064 3.013103 1.796200 0.000000 5.645852 6.905233 4.648842 3.620073 6.645115 7.118778 2.134043 8.650383 9.764914 9.976926 10.533979 6.160372 6.465176 4.646232 4.423879 3.212119 7.740034 6.252548 7.968896 9.192642 1.105425 9.682136 11.117714 11.343693 10.545410 12.554602 11.063368 12.992412 12.312636 6.654981 7.489942 4.213357 4.746075 7.850926 5.560357 5.545029 2.541376 1.799311 1.795633 0.000000 6.881955 8.243184 8.691200 6.932594 4.706156 2.734877 8.711868 4.809250 1.023126 3.285751 5.229343 6.907447 6.181189 7.373043 7.626288 7.624346 3.986887 4.077512 2.588041 2.042641 9.218506 4.405642 2.161277 2.794328 3.158528 3.856371 4.391571 4.905029 5.132321 6.452982 6.542216 6.769225 8.683877 8.306781 9.135215 4.863779 9.270521 10.248211 8.638657 9.329402 0.000000 6.559854 5.771992 7.369165 8.350595 4.546927 5.197576 9.264745 2.095620 4.468625 2.087484 7.928675 5.160135 5.131382 6.476116 7.303166 8.272264 3.256941 5.497292 3.812622 3.330918 10.389279 1.094459 4.845086 5.989141 6.137046 7.188584 7.431770 8.309583 8.425772 4.332426 4.932764 6.423298 7.997881 5.218172 7.258652 6.548221 9.280373 11.340526 10.334286 10.508822 5.340069 0.000000 8.864965 9.804252 10.686677 9.367987 6.570295 5.033233 11.121990 5.792538 2.122521 3.530805 5.865392 8.639846 7.940348 9.411799 9.765336 9.987700 5.499903 6.285446 4.381497 3.156225 11.736845 4.854091 1.108408 2.162962 3.442916 2.621580 4.623668 4.029508 4.846302 8.044375 8.022330 8.919557 10.760647 9.630215 10.982758 7.182154 11.601783 12.764694 11.195435 11.850458 2.599845 5.402144 0.000000 8.487806 8.895211 9.797996 9.232348 6.093092 4.989637 10.696485 4.816779 2.067899 2.361804 5.322684 7.792415 7.374438 8.650263 9.261687 9.646413 4.833271 6.115661 3.975887 2.549999 11.416979 3.673756 1.105338 2.184227 2.978946 3.173115 4.284300 4.403494 4.856203 7.031637 7.481703 8.160437 10.232121 8.645320 10.043946 7.128492 11.038318 12.474278 11.027080 11.439649 2.996011 4.058531 1.782077 0.000000 8.252772 8.799072 8.860167 8.220387 6.019003 4.626822 9.419292 5.500455 2.709087 3.769371 2.689569 7.482722 7.359584 7.842495 8.601612 8.632457 5.113242 5.730812 4.112913 3.283806 9.860684 4.819672 2.745502 2.172727 1.097515 3.439438 2.186140 3.913276 3.450056 6.702000 7.886061 7.036761 9.661297 8.823062 9.362586 6.549940 9.794579 10.961781 9.482832 9.646447 2.957609 5.447891 3.794166 3.006130 0.000000 10.956389 11.916021 12.535921 11.093706 8.666022 6.901230 12.817956 7.952337 3.998314 5.588744 5.340724 10.685119 10.088451 11.312496 11.731781 11.782250 7.639723 8.229316 6.433261 5.227445 13.254074 6.946029 2.752266 2.183650 3.442492 1.096105 3.943972 2.183668 3.447804 10.025240 10.275739 10.679049 12.775535 11.779291 12.923573 9.039406 13.339643 14.305133 12.657297 13.245821 4.181457 7.396003 2.371117 3.351815 4.344852 0.000000 12.609441 13.542900 13.778036 12.346208 10.359785 8.479219 13.916677 9.785552 5.807740 7.475656 4.614382 12.236214 11.808434 12.655553 13.178198 13.044595 9.414221 9.809043 8.169173 7.058660 14.153820 8.811897 4.721994 3.439024 3.911963 2.177054 3.443386 1.096199 2.166138 11.521120 12.160242 11.867510 14.262873 13.488009 14.280347 10.526029 14.451389 15.218235 13.549735 13.980381 5.815946 9.252031 4.716864 5.272489 5.009464 2.512320 0.000000 12.368966 13.131394 12.941754 11.824005 10.218097 8.439488 13.081935 9.794472 6.203967 7.745973 2.693153 11.787681 11.616225 11.982700 12.664690 12.417381 9.382335 9.663559 8.215171 7.285423 13.190679 8.955840 5.459520 3.933943 3.449509 3.449052 2.189101 2.178021 1.097093 11.026452 12.156462 11.068212 13.754413 13.177825 13.541125 10.310435 13.560931 14.262474 12.674510 12.838139 6.149895 9.429921 5.921839 5.931318 4.360169 4.352173 2.496814 0.000000 11.301303 11.828493 11.279998 10.621350 9.317535 7.816470 11.520144 9.039069 6.213467 7.425003 1.015358 10.500464 10.591622 10.501481 11.338086 11.050927 8.619740 8.841912 7.637692 6.967259 11.579779 8.404150 5.910849 4.567459 3.372452 4.845534 2.106109 4.064629 2.666380 9.720599 11.281425 9.512578 12.395702 11.965314 11.940137 9.425109 11.906581 12.648792 11.199139 11.082545 6.158377 8.905289 6.719281 6.247402 3.702047 5.926791 4.774363 2.474677 0.000000 9.681771 10.095466 9.572860 9.157719 7.715530 6.414252 9.985009 7.446515 5.112950 6.069053 1.015439 8.779386 8.936490 8.799872 9.693300 9.497799 7.038869 7.343855 6.172179 5.623775 10.164893 6.918406 5.102576 4.069927 2.664963 4.843066 2.106341 4.555389 3.375414 7.989711 9.645041 7.828179 10.737150 10.240354 10.212176 7.964201 10.321953 11.252487 9.852043 9.698520 5.126203 7.459661 6.072930 5.347165 2.471578 5.924735 5.508134 3.705715 1.743609 0.000000 C18H21N7O4 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 0 378.2370999999997 AuxInfo=1/0/N:21,28,26,29,25,23,22,18,24,27,19,14,12,15,20,17,16,13,11,7,9,10,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,22.2,23.2,24.2,28.1/rA:50OOOO1NN2NN2NN2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s1s5s12;s3s12;s1s14;s4s7s15;s5s8;s5s6;s6s17;s9s10s19;s7;s8s10;s9;s23;s24;s24;s11s25;s26;s27s28;s12;s13;s14;s15;s2;s3;s18;s7;s21;s21;s21;s9;s22;s23;s23;s25;s26;s28;s29;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2838920 0.0663257 0.0600400 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= 23436 NPrTT= 120967 LenC2= 17573 LenP2D= 52942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.96D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 306 306 307 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1380.52078838326 -1380.41060333923 0.110185044026 -1380.80970368836 -0.399100349129 -1380.66410248565 0.145601202707 -1380.90998776489 -0.245885279240 -1380.94821634967 -0.038228584774 -1380.94929044658 -0.001074096916 -1380.94965828703 -0.000367840446 -1380.94972856531 -0.000070278284 -1380.94973509142 -0.000006526104 -1380.94968437230 0.000050719116 -1380.94968979779 -0.000005425488 -1380.94968689533 0.000002902463 -1380.94969055192 -0.000003656596 -1380.94969067583 -0.000000123911 -1380.94969067984 -0.000000004004 -1380.94969068006 -0.000000000221 -1380.94969068013 -0.000000000070 -1380.94969068017 -0.000000000047 -1380.94969068 19 1.374657275879e+03 -8.542972143902e+03 3.128133127097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 939524096 MDV= 939297439 LenX= 939297439 LenY= 939186774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 6.47D+02 1.55D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 2.59D+02 2.57D+00. 150 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 7.35D-01 7.50D-02. 150 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 4.63D-04 1.25D-03. 116 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 1.05D-07 2.63D-05. 14 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 1.15D-11 3.31D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 3.46D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 733 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.910 1.687 247.318 -25.554 0.999 191.475 593.999 13.159 446.884 -80.144 -8.287 381.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8309.500S 2017-10-18T22:51:34.000+02:00 -18.80614 -18.79626 -18.78317 -18.74408 -14.06550 -14.03768 -14.02735 -14.00441 -14.00342 -13.99902 -13.99417 -10.01758 -10.01090 -9.98911 -9.98909 -9.98502 -9.97726 -9.97287 -9.96088 -9.96031 -9.94687 -9.93382 -9.93354 -9.93096 -9.90841 -9.89872 -9.89405 -9.89130 -9.88780 -0.99874 -0.97279 -0.95614 -0.94820 -0.94604 -0.90186 -0.86715 -0.85316 -0.83656 -0.82566 -0.79473 -0.75764 -0.73052 -0.71312 -0.70746 -0.68159 -0.65698 -0.65560 -0.62848 -0.60201 -0.59788 -0.58891 -0.57356 -0.54631 -0.54111 -0.53574 -0.53523 -0.52432 -0.50554 -0.49896 -0.48399 -0.47552 -0.47020 -0.46634 -0.45589 -0.44378 -0.43897 -0.43695 -0.42742 -0.41697 -0.41329 -0.41051 -0.40333 -0.39684 -0.39316 -0.38810 -0.37923 -0.37752 -0.37319 -0.36634 -0.36196 -0.35451 -0.34747 -0.34570 -0.33581 -0.33081 -0.32645 -0.32350 -0.31562 -0.30770 -0.30362 -0.29544 -0.27098 -0.26493 -0.26301 -0.24722 -0.24628 -0.24185 -0.23733 -0.22781 -0.22535 -0.21571 -0.21306 -0.20150 -0.18749 -0.16867 -0.05876 -0.03736 -0.03333 -0.03072 -0.01160 -0.00880 -0.00502 0.02165 0.05431 0.06032 0.06329 0.07611 0.07915 0.08561 0.09706 0.09988 0.10046 0.10266 0.10550 0.10765 0.10871 0.11173 0.11619 0.12277 0.13087 0.13778 0.14078 0.14310 0.14716 0.14841 0.15170 0.15630 0.16000 0.16560 0.16904 0.17353 0.17462 0.18465 0.18689 0.19122 0.19703 0.20338 0.21158 0.21553 0.22455 0.22525 0.23094 0.23256 0.23400 0.24503 0.24733 0.25564 0.25615 0.26382 0.27148 0.28017 0.28380 0.28864 0.28934 0.29598 0.29680 0.30348 0.30594 0.31034 0.31402 0.31938 0.32492 0.32638 0.32734 0.33571 0.34128 0.34422 0.35404 0.35675 0.36295 0.36475 0.37032 0.37491 0.38191 0.38415 0.38799 0.39025 0.39408 0.40010 0.40203 0.40801 0.41624 0.41872 0.42212 0.42329 0.43364 0.43478 0.43658 0.44308 0.45512 0.46153 0.46530 0.46960 0.48156 0.48811 0.49116 0.49956 0.50423 0.51751 0.52469 0.53073 0.53289 0.53955 0.54372 0.56150 0.57864 0.58308 0.59358 0.60470 0.61181 0.61624 0.62829 0.63231 0.63737 0.64463 0.64814 0.65378 0.66225 0.67158 0.67891 0.70030 0.70650 0.71636 0.72491 0.73070 0.73617 0.74407 0.75765 0.77531 0.78158 0.79510 0.80587 0.82084 0.82733 0.83620 0.84188 0.85058 0.87083 0.87829 0.88780 0.89777 0.90340 0.90555 0.92172 0.92327 0.93739 0.94229 0.95811 0.96948 0.97447 0.97811 0.98045 0.99449 1.00236 1.00911 1.01867 1.02400 1.05639 1.06019 1.06403 1.07857 1.08719 1.09744 1.10093 1.10928 1.11036 1.11564 1.13790 1.14579 1.16738 1.18051 1.18172 1.20820 1.21532 1.25727 1.26694 1.28693 1.29113 1.32208 1.35990 1.36463 1.39608 1.40745 1.42852 1.44292 1.47408 1.48788 1.53334 1.58986 1.65592 1.70820 1.77379 1.79562 22.30889 22.36151 22.39176 22.46165 22.47620 22.50575 22.53681 22.55210 22.55794 22.56345 22.59206 22.60406 22.62053 22.63691 22.67278 22.70881 22.73840 22.78923 31.46166 31.48417 31.49315 31.49948 31.52815 31.56405 31.57771 41.47061 41.51219 41.54862 41.55379 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 O O O O N N N N N N N 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 -0.239238 -0.490601 -0.452001 -0.266030 -0.203769 -0.083454 -0.363276 -0.073012 -0.370850 -0.083528 -0.707426 -0.184651 -0.084879 -0.171229 -0.173774 0.233240 0.127926 -0.221295 -0.133275 0.215202 -0.606123 -0.379408 -0.525422 0.549821 -0.571867 -0.504495 0.508996 -0.185647 -0.439326 0.297477 0.284642 0.276749 0.255860 0.381127 0.376759 0.347738 0.335066 0.231579 0.275036 0.229930 0.333038 0.240193 0.226430 0.273028 0.236933 0.230979 0.218564 0.216794 0.304397 0.307069 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 O O O O N N N N N N N C C C C C C C C C C C C C C C C C C -0.239238 -0.109474 -0.075243 -0.266030 -0.203769 -0.083454 -0.028210 -0.073012 -0.037811 -0.083528 -0.095959 0.112826 0.199764 0.105520 0.082087 0.233240 0.127926 0.126443 -0.133275 0.215202 0.130422 -0.139215 -0.025964 0.549821 -0.334934 -0.273516 0.508996 0.032917 -0.222532 0.00000 -8.51335478e-01 5.99108307e-01 1.77304143e+00 3.55909815e+02 1.68705373e+00 2.47317669e+02 -2.55539561e+01 9.99038550e-01 1.91474657e+02 -8.0825 -3.5234 -2.9218 -0.0005 -0.0002 0.0005 8.4715 12.0037 17.8697 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 7.7787 11.4450 17.7818 28.4793 39.6189 49.6150 57.1526 70.4030 89.4970 94.5190 111.7363 123.4351 155.1053 164.0674 183.2027 197.8170 215.7623 223.5840 242.7054 248.2643 267.7605 283.5950 287.7075 303.3824 312.8569 324.9175 337.5147 353.5534 360.8301 373.2532 376.3522 398.2696 430.1679 454.6866 512.6172 527.3816 539.1070 542.4469 551.7995 566.7132 608.0146 612.5113 617.8267 634.8862 637.1392 638.9665 649.9811 664.9726 668.9699 699.4974 718.6601 735.7535 755.9326 762.4907 786.9594 788.4126 796.5815 855.1525 858.1776 863.9131 876.6222 882.9226 902.8739 907.1461 925.2928 945.5986 958.5678 963.4245 967.7364 982.6832 994.9099 1003.2551 1037.9355 1040.6751 1041.1139 1051.2460 1077.7434 1092.3718 1103.0827 1116.5440 1120.4181 1140.8197 1143.7145 1164.4184 1177.3741 1181.3642 1195.5305 1201.8216 1228.7844 1234.3055 1236.2512 1261.1901 1270.0307 1291.3910 1296.4879 1298.0870 1313.8466 1321.7628 1329.3225 1329.9617 1336.7571 1349.5881 1365.3625 1376.7768 1378.3416 1388.8286 1397.4143 1420.7536 1423.2915 1438.6467 1464.5157 1466.2799 1481.6185 1485.0114 1491.8231 1493.7917 1530.2368 1536.9297 1596.3899 1613.3962 1630.4361 1635.4958 1642.5477 2977.5877 2983.9697 3009.8362 3044.8216 3046.0780 3059.4593 3065.2574 3075.8423 3113.4736 3115.2304 3120.2094 3127.5351 3151.7911 3157.9579 3201.8838 3444.2334 3507.6158 3537.8710 3568.1413 3608.7045 3708.9588 4.7032 5.2864 5.0102 5.7821 6.3413 5.6214 5.3579 5.2918 2.7213 1.5784 3.5583 5.3676 4.9760 5.3248 4.7884 5.6320 3.5172 5.8450 3.9758 3.3193 6.4540 5.7734 5.8907 5.9918 4.6354 1.2957 5.3570 1.2391 4.0590 1.6597 1.7250 4.5097 2.6163 3.3235 7.1346 5.5263 1.3955 4.2026 3.0098 3.5891 4.4341 2.9128 3.4475 2.7478 1.9139 2.8574 4.3959 4.5593 3.3129 1.8102 6.7595 6.1596 4.4588 4.4745 1.6414 8.3546 7.2774 5.8902 3.5595 1.4347 1.6285 1.3347 3.5303 3.9912 1.4279 2.7225 4.3323 1.3656 3.1117 5.6738 2.1931 4.6460 3.5486 3.9313 1.7280 3.7603 4.4901 3.7627 1.6299 3.6181 1.3008 4.1509 1.6507 1.2529 1.1083 1.7750 1.6533 1.4758 1.7663 1.4544 1.5262 2.2090 1.5107 4.4521 1.4524 1.3220 1.4345 3.1486 1.9376 1.4518 1.5257 1.7263 4.1454 1.6756 1.4551 1.2423 5.8706 1.1840 3.1709 1.8628 1.1653 2.0678 1.3663 1.0451 4.3894 2.8907 1.5513 6.7300 6.3034 5.9475 2.9676 7.0383 1.4592 1.0644 1.0346 1.0846 1.0964 1.0874 1.0883 1.1026 1.0881 1.0989 1.0862 1.0906 1.0914 1.0994 1.0918 1.1033 1.0643 1.0783 1.0773 1.0448 1.0670 1.1040 0.0002 0.0004 0.0009 0.0028 0.0059 0.0082 0.0103 0.0155 0.0128 0.0083 0.0262 0.0482 0.0705 0.0845 0.0947 0.1298 0.0965 0.1722 0.1380 0.1205 0.2726 0.2736 0.2873 0.3249 0.2673 0.0806 0.3595 0.0913 0.3114 0.1362 0.1440 0.4215 0.2852 0.4048 1.1046 0.9056 0.2390 0.7286 0.5400 0.6791 0.9658 0.6438 0.7753 0.6526 0.4578 0.6873 1.0942 1.1878 0.8735 0.5219 2.0569 1.9646 1.5012 1.5327 0.5989 3.0597 2.7207 2.5379 1.5445 0.6309 0.7373 0.6130 1.6956 1.9351 0.7203 1.4343 2.3454 0.7468 1.7170 3.2281 1.2790 2.7552 2.2524 2.5085 1.1035 2.4484 3.0728 2.6454 1.1685 2.6576 0.9621 3.1829 1.2722 1.0009 0.9052 1.4595 1.3923 1.2559 1.5713 1.3055 1.3743 2.0702 1.4357 4.3745 1.4383 1.3125 1.4590 3.2410 2.0173 1.5130 1.6063 1.8526 4.5531 1.8713 1.6287 1.4117 6.7543 1.4081 3.7846 2.2716 1.4725 2.6193 1.7672 1.3579 5.7556 3.8005 2.1403 9.3664 9.4646 9.1215 4.6480 11.0922 2.3195 5.5601 5.4278 5.7889 5.9889 5.9445 6.0017 6.1037 6.0651 6.2760 6.2107 6.2556 6.2897 6.4343 6.4150 6.6640 7.4385 7.8164 7.9442 7.8373 8.1866 8.9479 0.1629 0.8857 0.8133 1.4798 2.6292 2.1261 7.0208 10.7795 2.3053 0.6153 0.6814 0.7313 2.5162 3.0202 0.7895 0.7082 9.5466 1.3272 6.0030 3.9882 5.1045 15.3016 1.9705 12.4471 14.8655 110.9556 2.0801 288.5139 3.4522 10.0922 9.2810 7.1148 0.8192 11.0897 13.3072 1.2808 61.9777 2.6614 9.2305 33.8841 15.3301 8.7146 79.1557 51.6370 88.4769 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