Gaussian 09 GINC-KIMIK2131 CBGUSER 000036831 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 444.3597999999997 0 1 AuxInfo=1/0/N:31,30,28,29,26,27,19,20,24,18,15,17,23,21,16,14,22,25,9,11,13,12,10,8,7,5,3,4,6,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,20.2,21.2,22.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2CCC3C3C3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11s12;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s5s9;s4s6s17;s7s21;s23;s2s10s11;s24;s24;s26;s27;s28s29;s10;s14;s15;s19;s19;s9;s20;s20;s23;s4;s7;s26;s27;s28;s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27633.inp" -scrdir="/scratch/" chk=000036831.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 000036831 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 32 32 16 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 17 17 18 18 19 19 20 20 21 23 23 24 24 26 26 27 27 28 28 29 29 30 31 31 31 14 19 20 25 16 22 40 21 22 23 41 14 16 17 15 21 36 12 25 31 13 25 13 15 32 16 33 18 22 19 20 34 35 37 38 23 24 39 26 27 28 42 29 43 30 44 30 45 46 47 48 49 1.8073 1.8249 1.8004 1.7689 1.2088 1.3475 0.981 1.2293 1.2145 1.4199 0.9725 1.4515 1.3507 1.3579 1.4625 1.3946 1.0174 1.3403 1.3315 1.4411 1.3766 1.2836 1.3274 1.5444 1.0965 1.5554 1.0973 1.3543 1.4706 1.5271 1.5099 1.0956 1.0948 1.0953 1.0961 1.5223 1.5106 1.0965 1.3855 1.3855 1.3948 1.0862 1.395 1.0859 1.3948 1.0861 1.3949 1.0862 1.086 1.0927 1.0926 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 20 22 23 14 14 16 15 15 21 12 12 25 13 10 11 1 1 1 8 8 15 9 9 9 14 14 16 3 3 8 8 8 18 17 17 19 1 1 1 18 18 34 2 2 2 18 18 37 5 5 9 4 4 6 7 7 7 21 21 24 23 23 26 2 2 10 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 10 10 10 47 47 48 1 2 4 7 8 8 8 9 9 9 10 10 10 11 12 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 19 19 19 20 20 20 20 20 20 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 30 30 30 31 31 31 31 31 31 19 25 40 41 16 17 17 21 36 36 25 31 31 25 13 12 8 15 32 15 32 32 14 16 33 16 33 33 8 15 15 18 22 22 19 20 20 18 34 35 34 35 35 18 37 38 37 38 38 9 23 23 6 17 17 21 24 39 24 39 39 26 27 27 10 11 11 28 42 42 29 43 43 30 44 44 30 45 45 29 46 46 47 48 49 48 49 49 93.4861 100.3331 112.107 107.4899 97.127 123.773 139.1 122.8908 119.377 117.729 108.0251 120.3596 131.6153 103.8975 104.9812 111.0604 108.6238 116.3903 115.0248 86.442 112.9421 113.8799 118.6395 113.5592 111.9164 85.3865 113.2182 111.4916 134.1628 136.0904 89.5917 121.4782 116.9769 121.4805 123.374 124.5952 112.0267 114.5135 108.8232 105.9925 109.2824 110.3624 107.6155 109.3487 109.4479 110.5216 110.7083 110.301 106.4821 124.3419 122.698 112.9537 126.327 109.3717 124.3013 109.3267 108.8463 106.662 111.6675 110.392 109.8046 119.3141 119.3202 121.3656 122.1318 125.8325 112.0357 119.3216 121.2497 119.4287 119.3077 122.1441 118.5422 119.9987 119.9983 120.0029 120.0038 120.0174 119.9785 120.0025 119.9974 120.0001 108.582 108.5766 109.5106 110.8476 109.646 109.6501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 14 25 25 25 20 20 40 40 41 41 41 16 16 16 17 17 17 14 14 17 17 14 14 16 16 21 21 21 36 36 36 15 15 36 36 25 31 12 12 31 31 12 12 12 25 25 25 25 13 13 10 1 1 1 8 8 8 32 32 32 9 9 14 14 33 33 8 8 22 22 8 8 18 18 17 17 17 20 20 20 17 17 17 19 19 19 5 5 5 9 9 9 7 7 21 21 39 39 23 23 27 27 23 23 26 26 24 24 42 42 24 24 43 43 26 26 44 44 27 27 45 45 1 1 1 1 1 1 2 2 2 2 2 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 14 14 14 19 19 19 20 20 20 25 25 22 22 23 23 23 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 21 21 21 21 12 12 25 25 25 25 31 31 31 31 31 31 13 25 25 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 22 22 22 22 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 8 15 32 18 34 35 18 37 38 10 11 6 17 21 24 39 1 15 32 1 15 32 3 15 3 15 18 22 18 22 14 16 33 14 16 33 5 23 5 23 13 13 2 11 2 11 47 48 49 47 48 49 12 2 10 11 9 16 33 9 16 33 9 16 33 3 8 3 8 3 8 19 20 19 20 4 6 4 6 1 34 35 1 34 35 2 37 38 2 37 38 7 24 39 7 24 39 26 27 26 27 26 27 28 42 28 42 29 43 29 43 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 46 60.9931 156.3932 -66.689 -46.6901 75.918 -168.5955 179.994 58.5648 -58.3998 -179.9345 0.0032 -0.0591 179.9252 65.1185 -172.6634 -54.2484 126.3289 9.6496 -104.8145 -53.5973 -170.2766 75.2593 174.5818 -9.5622 -5.5119 170.3441 14.7713 -168.1077 -165.1169 12.0041 103.9617 -158.0977 -30.7791 -75.3716 22.569 149.8876 -0.0041 179.0918 179.3396 -1.5645 -0.0168 -179.9742 179.9369 -0.0087 -0.1123 179.9422 119.7189 -119.6785 0.0211 -60.2269 60.3757 -179.9247 -0.0404 -179.914 0.0291 0.0355 -2.9965 -117.379 131.193 106.0504 -8.3322 -119.7601 -140.3971 105.2203 -6.2076 65.3542 -110.3591 -175.3451 8.9416 -62.1853 122.1014 4.5742 -176.216 -172.4172 6.7926 92.8911 -87.1242 -89.9879 89.9968 18.9642 -103.3949 138.4519 -160.334 77.3069 -40.8463 -89.6526 31.0113 148.6082 89.6355 -149.7006 -32.1037 33.0903 -87.4195 150.1255 -146.0227 93.4675 -28.9874 149.2421 -30.7941 -89.9676 89.9962 32.8231 -147.2131 179.9892 0.026 0.0262 -179.937 -179.9817 -0.887 -0.0187 179.0761 -0.0217 -179.9494 179.9422 0.0145 0.0066 179.7863 -179.1208 0.6588 0.0102 -179.9198 179.9379 0.0079 -0.0026 179.9274 -179.7823 0.1477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 294 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 49 49 49 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= 26565 NPrTT= 135124 LenC2= 19836 LenP2D= 58171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 9.30D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00296 0.00530 0.00652 0.00688 0.00761 0.00874 0.01051 0.01092 0.01115 0.01217 0.01234 0.01396 0.01571 0.01620 0.01760 0.01820 0.01876 0.02151 0.02156 0.02158 0.02158 0.02173 0.02184 0.02209 0.02228 0.02246 0.02306 0.02387 0.02499 0.02948 0.03238 0.03561 0.04013 0.04901 0.05281 0.05544 0.05567 0.06064 0.06289 0.06619 0.06917 0.07077 0.07258 0.07456 0.07570 0.07766 0.07917 0.08460 0.08704 0.11177 0.11292 0.12098 0.12768 0.13757 0.15552 0.15875 0.15925 0.15993 0.15997 0.15998 0.16003 0.16014 0.16081 0.16098 0.16456 0.17425 0.18254 0.18997 0.20221 0.21710 0.21993 0.22003 0.22038 0.22516 0.23245 0.23390 0.23561 0.24127 0.24690 0.24799 0.24860 0.24944 0.25022 0.25064 0.25166 0.25360 0.25657 0.26192 0.26830 0.27411 0.28349 0.28854 0.28977 0.30567 0.31046 0.31981 0.33671 0.34019 0.34056 0.34134 0.34152 0.34265 0.34319 0.34403 0.34440 0.34514 0.34567 0.35245 0.35262 0.35272 0.35281 0.35297 0.36149 0.37473 0.39446 0.41956 0.42379 0.42401 0.43041 0.44681 0.45435 0.46175 0.46446 0.46551 0.46869 0.47816 0.48486 0.49830 0.51064 0.51141 0.52671 0.52850 0.53466 0.55200 0.55844 0.59941 0.72760 0.90049 0.95807 1.00342 RFO step: Lambda=-5.75061728D-07. 1 2 3 0.00204262 0.00000163 0.00000000 0.00000104 0.00000024 0.00000024 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 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 3.57767 3.58393 3.66588 3.39238 2.33793 2.62891 1.87995 2.40092 2.37661 2.74187 1.89187 2.79766 2.70873 2.66352 2.72689 2.60333 1.93715 2.68107 2.59705 2.76568 2.67029 2.57840 2.53619 2.97668 2.07845 2.97032 2.08534 2.61636 2.81810 2.87124 2.84615 2.09193 2.09144 2.07524 2.07968 2.94777 2.88031 2.10455 2.67854 2.67571 2.67284 2.07597 2.66712 2.06833 2.67052 2.07024 2.67530 2.07064 2.07031 2.08501 2.08491 2.07755 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Displacement|RMS Displacement| 0.000164 0.000032 0.008697 0.002043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.010309e-06 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 1 1 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 17 17 18 18 19 19 20 20 21 23 23 24 24 26 26 27 27 28 28 29 29 30 31 31 31 14 19 20 25 16 22 40 21 22 23 41 14 16 17 15 21 36 12 25 31 13 25 13 15 32 16 33 18 22 19 20 34 35 37 38 23 24 39 26 27 28 42 29 43 30 44 30 45 46 47 48 49 1.8932 1.8965 1.9399 1.7952 1.2372 1.3912 0.9948 1.2705 1.2576 1.4509 1.0011 1.4805 1.4334 1.4095 1.443 1.3776 1.0251 1.4188 1.3743 1.4635 1.4131 1.3644 1.3421 1.5752 1.0999 1.5718 1.1035 1.3845 1.4913 1.5194 1.5061 1.107 1.1067 1.0982 1.1005 1.5599 1.5242 1.1137 1.4174 1.4159 1.4144 1.0986 1.4114 1.0945 1.4132 1.0955 1.4157 1.0957 1.0956 1.1033 1.1033 1.0994 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 20 22 23 14 14 16 15 15 21 12 12 25 13 10 11 1 1 1 8 8 15 9 9 9 14 14 16 3 3 8 8 8 18 17 17 19 1 1 1 18 18 34 2 2 2 18 18 37 5 5 9 4 4 6 7 7 7 21 21 24 23 23 26 2 2 10 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 10 10 10 47 47 48 1 2 4 7 8 8 8 9 9 9 10 10 10 11 12 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 19 19 19 20 20 20 20 20 20 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 30 30 30 31 31 31 31 31 31 19 25 40 41 16 17 17 21 36 36 25 31 31 25 13 12 8 15 32 15 32 32 14 16 33 16 33 33 8 15 15 18 22 22 19 20 20 18 34 35 34 35 35 18 37 38 37 38 38 9 23 23 6 17 17 21 24 39 24 39 39 26 27 27 10 11 11 28 42 42 29 43 43 30 44 44 30 45 45 29 46 46 47 48 49 48 49 49 92.4028 99.0353 109.6525 106.4613 94.5779 125.9639 134.2892 121.7888 119.3929 118.7241 108.6137 120.9976 130.3887 106.0873 105.658 110.8048 110.3209 115.338 109.4229 88.4661 114.3566 117.471 119.6495 117.0581 107.8075 85.7529 112.2336 113.1964 133.2057 136.3945 90.2906 120.722 116.9773 122.2985 123.7316 122.2255 113.9889 117.2291 107.2034 106.0772 109.766 109.2563 106.7896 112.7384 101.7473 104.8551 113.7709 111.7039 111.2801 123.4913 119.5471 116.9291 122.5147 111.584 125.8902 107.7528 111.1712 110.0164 112.9764 105.7429 109.0269 120.1687 120.3007 119.5041 123.4689 127.6924 108.8356 120.3671 119.9417 119.6667 120.0729 118.8605 121.0467 119.9525 119.8964 120.1474 120.3655 119.793 119.8414 119.7243 120.133 120.1393 110.7163 110.3342 107.6255 109.2092 109.3749 109.555 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 14 25 25 25 20 20 40 40 41 41 41 16 16 16 17 17 17 14 14 17 17 14 14 16 16 21 21 21 36 36 36 15 15 36 36 25 31 12 12 31 31 12 12 12 25 25 25 25 13 13 10 1 1 1 8 8 8 32 32 32 9 9 14 14 33 33 8 8 22 22 8 8 18 18 17 17 17 20 20 20 17 17 17 19 19 19 5 5 5 9 9 9 7 7 21 21 39 39 23 23 27 27 23 23 26 26 24 24 42 42 24 24 43 43 26 26 44 44 27 27 45 1 1 1 1 1 1 2 2 2 2 2 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 14 14 14 19 19 19 20 20 20 25 25 22 22 23 23 23 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 21 21 21 21 12 12 25 25 25 25 31 31 31 31 31 31 13 25 25 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 22 22 22 22 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 8 15 32 18 34 35 18 37 38 10 11 6 17 21 24 39 1 15 32 1 15 32 3 15 3 15 18 22 18 22 14 16 33 14 16 33 5 23 5 23 13 13 2 11 2 11 47 48 49 47 48 49 12 2 10 11 9 16 33 9 16 33 9 16 33 3 8 3 8 3 8 19 20 19 20 4 6 4 6 1 34 35 1 34 35 2 37 38 2 37 38 7 24 39 7 24 39 26 27 26 27 26 27 28 42 28 42 29 43 29 43 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 55.1449 153.411 -71.5035 -46.2112 77.669 -168.5072 -92.6316 145.1227 29.1039 -169.2732 11.4409 6.1962 -174.9488 16.6513 140.9516 -98.1728 109.0249 -7.5013 -127.1333 -48.4313 -164.9575 75.4105 -169.0456 7.5148 -14.7355 161.8249 13.9038 -165.5676 -133.828 46.7006 123.8351 -134.9161 -5.9672 -52.5906 48.6582 177.6071 -2.8168 175.0953 173.6321 -8.4559 -0.1238 179.8248 -179.4359 -0.0329 0.622 -179.9751 114.7781 -124.2047 -4.7142 -65.2859 55.7314 175.2218 -0.2557 179.5393 0.1687 0.2319 13.8689 -104.9862 141.6644 125.6894 6.8343 -106.5151 -117.4982 123.6467 10.2973 48.036 -128.3285 169.3073 -7.0573 -78.2988 105.3367 0.8556 -176.3099 -179.7017 3.1328 21.5567 -159.6351 -157.9057 20.9025 23.2208 -99.3513 143.8621 -159.4036 78.0243 -38.7623 -82.7546 32.4471 159.4703 99.8254 -144.9729 -17.9496 -16.5095 -139.7142 101.1142 165.4921 42.2873 -76.8843 145.1328 -36.7488 -93.5775 84.5409 23.6772 -158.2044 176.8769 -4.9298 -1.2565 176.9368 -177.1732 4.4294 0.9577 -177.4397 0.5205 179.8282 -177.6777 1.63 0.0734 -179.8071 178.4351 -1.4453 0.516 179.8473 -178.7898 0.5415 -0.8143 179.8545 179.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 444.3597999999997 AuxInfo=1/0/N:31,30,28,29,26,27,19,20,24,18,15,17,23,21,16,14,22,25,9,11,13,12,10,8,7,5,3,4,6,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,20.2,21.2,22.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2CCC3C3C3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11s12;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s5s9;s4s6s17;s7s21;s23;s2s10s11;s24;s24;s26;s27;s28s29;s10;s14;s15;s19;s19;s9;s20;s20;s23;s4;s7;s26;s27;s28;s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.804308 0.000000 4.649013 6.359093 0.000000 5.347757 4.495817 3.766009 0.000000 4.270217 8.809445 5.099549 7.843895 0.000000 5.124988 3.699180 3.446713 2.286869 7.708314 0.000000 5.959839 10.031459 6.365782 9.600959 2.756556 8.868502 0.000000 2.654950 4.701279 2.358146 3.107160 4.863828 3.166663 6.636563 0.000000 3.067972 6.890744 3.260017 6.065258 2.321640 5.535225 3.567869 3.069147 0.000000 7.435240 2.721633 8.850745 6.481071 11.506540 5.729516 12.599355 7.366142 9.572001 0.000000 6.915906 2.726726 8.341099 5.389649 11.007756 5.440960 12.536596 6.646721 9.249755 2.168583 0.000000 8.513222 3.860976 9.895330 7.175779 12.637119 6.710422 13.849519 8.385808 10.750476 1.340337 2.229401 0.000000 8.224002 3.833580 9.605146 6.581118 12.348776 6.542241 13.801903 7.992074 10.561648 2.116208 1.376577 1.327402 0.000000 1.807315 5.408469 3.308220 4.334034 3.850543 4.573659 5.957290 1.451498 2.586326 8.110951 7.318190 9.122179 8.685749 0.000000 2.851778 6.489756 2.567009 4.968958 2.890089 4.936381 4.832684 2.052717 1.462513 9.203357 8.582035 10.283618 9.934116 1.544353 0.000000 3.503268 5.828003 1.208837 3.702069 4.363166 3.577526 5.956596 1.350716 2.525175 8.454524 7.850717 9.508384 9.170108 2.101849 1.555363 0.000000 3.108207 3.517511 3.220488 2.300630 6.138092 2.377110 7.823521 1.357929 4.283060 6.108719 5.326350 7.079637 6.662114 2.478350 3.396184 2.537940 0.000000 2.824031 2.705982 4.514719 3.136668 6.610454 3.245432 8.335099 2.366161 4.925726 5.314601 4.441103 6.256964 5.803680 2.888455 4.166158 3.689748 1.354305 0.000000 1.824942 3.469387 5.231100 4.548737 5.980026 4.619527 7.762811 2.907437 4.650705 5.996272 5.208498 6.948717 6.528800 2.645355 4.078563 4.178982 2.538048 1.527125 0.000000 4.149591 1.800356 5.725130 3.427292 8.105608 3.580853 9.768019 3.780063 6.398048 4.030195 2.935622 4.839906 4.304119 4.383754 5.664877 5.055511 2.536923 1.509898 2.518221 0.000000 3.812784 8.071398 4.499086 7.385325 1.229259 6.928244 2.400882 4.352563 1.394557 10.740359 10.428777 11.925722 11.741379 3.568754 2.509752 3.817864 5.579636 6.094537 5.568835 7.572212 0.000000 4.531183 3.688118 3.225542 1.347497 7.222175 1.214517 8.730424 2.412113 5.227825 5.934983 5.225246 6.836522 6.452442 3.779911 4.366179 3.083870 1.470571 2.465113 3.891709 2.983223 6.597209 0.000000 4.671411 8.621706 5.429002 8.439918 2.418694 7.623984 1.419944 5.443553 2.432662 11.181280 11.145649 12.432695 12.399651 4.816710 3.828487 4.907168 6.553597 7.007770 6.451272 8.412056 1.522257 7.496883 0.000000 4.498165 8.423414 6.408860 8.976774 3.231119 8.084221 2.384119 5.940284 3.274546 10.868897 10.949421 12.121979 12.152819 5.185573 4.600690 5.721083 6.876911 7.050896 6.252154 8.353654 2.509447 7.955352 1.510622 0.000000 6.403323 1.768922 7.868450 5.361473 10.494122 4.891273 11.792028 6.247193 8.623519 1.331471 1.283564 2.161889 2.095539 6.962955 8.127986 7.400567 4.960883 4.107273 4.857027 2.740957 9.804477 4.885437 10.382092 10.142163 0.000000 4.133208 7.462556 6.397029 8.602024 4.235512 7.482845 3.614609 5.718419 3.567198 9.774653 10.045902 11.049089 11.183033 5.150317 4.829708 5.702647 6.428888 6.468401 5.701590 7.632576 3.320671 7.467616 2.500187 1.385483 9.151370 0.000000 5.276267 9.437284 7.584635 10.072081 3.598467 9.332265 2.736198 6.988138 4.349869 11.849640 11.867667 13.070067 13.067287 6.037377 5.544020 6.825969 7.939383 8.000894 7.019892 9.290306 3.320989 9.113356 2.500243 1.385457 11.110113 2.416044 0.000000 4.643196 7.649149 7.587811 9.411100 5.303060 8.283081 4.732653 6.622965 4.806797 9.753111 10.141786 10.998925 11.198341 5.989569 5.939643 6.815438 7.161107 6.952784 6.009508 7.955661 4.543833 8.261212 3.781963 2.399541 9.227151 1.394814 2.789863 0.000000 5.684439 9.585325 8.612713 10.771181 4.809552 9.985262 4.101239 7.745691 5.413059 11.831677 11.948742 13.027483 13.080185 6.767384 6.533649 7.779641 8.542972 8.397171 7.272010 9.557333 4.544049 9.774114 3.782019 2.399468 11.172419 2.789626 1.394954 2.415922 0.000000 5.401174 8.752249 8.614050 10.467965 5.542371 9.511246 4.927000 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6.974172 4.095245 10.624987 9.190795 10.470277 9.611330 5.749355 5.251739 6.609472 8.062109 8.113593 7.072640 9.479578 3.405482 9.357613 2.738051 2.167685 9.873721 3.432923 1.094512 3.924009 2.187082 3.450452 11.665197 6.074749 5.474378 7.316025 7.377600 4.067075 10.302042 9.631728 3.758181 10.425421 3.096519 4.338905 0.000000 5.322954 7.945171 6.695586 8.998618 6.736170 8.942399 5.812589 6.909971 5.049082 7.716306 7.301589 7.669678 7.414375 6.492042 6.177511 6.499753 7.423419 7.331460 6.683011 8.299311 5.485640 8.417224 4.726885 3.447755 7.496890 2.178389 3.925395 1.095525 3.441184 2.179978 8.306496 7.409248 7.078806 7.536759 6.473729 4.084531 9.231204 8.601781 4.740464 9.686168 6.612862 2.504336 5.019326 0.000000 5.466674 9.861243 8.540802 10.500609 6.167182 10.814392 4.920333 7.862324 5.570921 9.668973 8.334287 9.218134 8.395688 6.692383 6.649343 7.786154 8.627754 8.303175 7.050035 9.434415 5.394548 10.010492 4.723449 3.440929 9.157062 3.917025 2.174726 3.438936 1.095736 2.179141 10.746022 7.073211 7.171227 7.337719 6.973306 5.142453 10.412775 9.381781 5.556858 11.412983 5.578964 5.014819 2.520441 4.346513 0.000000 5.504005 8.784801 8.268947 10.261298 7.279550 10.154398 6.153765 7.827847 5.947242 8.166059 7.331937 7.710574 7.188099 7.018231 7.032005 7.735074 8.329126 7.923296 6.849626 8.852491 6.192275 9.576818 5.455266 3.932119 7.942019 3.441997 3.444790 2.179854 2.182200 1.095561 9.044411 7.677182 7.838516 7.440833 6.500925 5.147157 9.889353 8.858521 5.923120 11.075982 6.944817 4.346607 4.357145 2.513376 2.511037 0.000000 7.188172 3.371032 8.039819 7.869267 11.390911 5.914870 12.125949 7.492096 9.073192 2.121724 4.123107 3.205565 4.195676 8.177702 8.907204 8.035440 6.518694 5.885906 6.325387 5.230262 10.372830 6.604389 10.733552 9.944371 2.964595 8.926483 10.413908 8.354996 9.931614 8.900136 1.103339 8.909818 9.950721 7.204466 5.628252 8.321164 5.771079 5.452059 10.715352 8.076702 12.500086 8.781561 11.317827 7.701823 10.509072 8.713845 0.000000 7.862357 3.249500 8.883007 8.103153 12.323670 5.906580 13.311537 8.010557 10.067545 2.116926 4.096708 3.256953 4.218757 8.748100 9.688241 8.784478 6.826931 6.052806 6.610205 4.997124 11.409659 6.781592 11.944123 11.211121 2.905161 10.318879 11.597209 9.785767 11.129476 10.215750 1.103287 9.314234 10.667043 7.298299 5.913244 9.422868 5.336049 5.041577 12.007224 8.247066 13.597432 10.231037 12.421724 9.235172 11.623230 10.021774 1.798785 0.000000 8.129556 4.399273 9.622235 9.312174 12.646791 7.271431 13.294199 8.792754 10.357018 2.079659 4.264284 2.534391 3.826629 9.321537 10.210741 9.482277 7.773525 6.904198 7.124766 6.067557 11.630337 7.978664 11.955384 11.030161 3.405740 10.050494 11.312951 9.298527 10.654349 9.624226 1.099391 9.947431 11.254003 7.854366 6.248107 9.590494 6.640805 5.974697 12.040893 9.561156 13.697161 10.049862 12.199697 8.653988 11.082794 9.258768 1.797453 1.799409 0.000000 0.1734699 0.0768120 0.0589854 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= 326 328 328 328 328 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 26565 NPrTT= 135124 LenC2= 20465 LenP2D= 59991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 1.02D-03 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 334 334 334 335 335 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2194.84430287618 -2193.92167309090 0.922629785281 -2192.67556687086 1.246106220036 -2195.04361814156 -2.368051270704 -2195.32660997637 -0.282991834802 -2195.36759043133 -0.040980454959 -2195.41025764325 -0.042667211928 -2195.41412617084 -0.003868527581 -2195.41480461571 -0.000678444874 -2195.41510873928 -0.000304123569 -2195.41516365951 -0.000054920230 -2195.41520510727 -0.000041447762 -2195.41521021739 -0.000005110121 -2195.41530361026 -0.000093392870 -2195.41530364620 -0.000000035934 -2195.41530400315 -0.000000356958 -2195.41530433252 -0.000000329372 -2195.41530438992 -0.000000057396 -2195.41530439351 -0.000000003585 -2195.41530439369 -0.000000000186 -2195.41530439370 -0.000000000005 -2195.41530439375 -0.000000000055 -2195.41530439 22 2.189862228246e+03 -1.188265241085e+04 4.136268939288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2182807696. IVT= 416848 IEndB= 416848 NGot= 4160749568 MDV= 2001857765 LenX= 2001857765 LenY= 2001726280 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= 65703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54099506e-01 6.44329193e-01 -6.73518456e-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 16 16 8 8 8 8 8 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 0.027559556 0.028032137 0.003313333 0.009521901 0.024672671 -0.032201046 -0.006526243 -0.037209242 -0.043966681 -0.012582262 -0.022739708 0.020520924 0.014025583 -0.018696960 0.035326052 -0.011246741 0.007544849 -0.050341339 0.024859924 0.007846778 0.003340775 -0.031485421 0.002245412 0.024967761 -0.002094008 -0.009594879 0.009323623 0.008849925 0.023743084 -0.032683621 -0.027136569 -0.030947682 0.048798431 -0.045985067 0.008213061 0.007614003 -0.050314779 -0.006814898 0.028079168 0.009689606 0.000340506 0.001728568 0.028015868 -0.011547240 -0.005695177 0.035462817 0.014930953 0.005444995 -0.019506449 0.010907483 0.003306046 -0.002496375 0.024134069 0.016765212 -0.015440925 -0.009283444 0.000317451 0.007342533 -0.034081025 0.019365459 -0.024506937 0.005642381 -0.021991752 0.011708493 0.005044626 0.017667765 -0.002285084 0.008097767 -0.009064587 0.002977952 -0.025769256 -0.008264534 0.084323204 0.001073762 -0.032163956 -0.011720098 0.006512917 -0.005025701 0.014745554 0.003952381 0.014761857 -0.010742408 0.006521597 -0.004030933 0.006276761 0.004602710 0.005952274 -0.000997525 0.012983437 0.003642331 0.006794664 0.000997131 -0.004143940 -0.001703373 0.002773835 0.005297844 0.009245317 0.004184913 0.002073600 -0.001497898 -0.000040539 0.007322112 -0.003015313 0.005114206 -0.001317573 -0.004088187 0.000164040 -0.002846779 -0.004929611 -0.002641688 -0.001115070 -0.001525740 0.003606168 0.002754978 -0.013832474 0.001515814 -0.007372014 -0.007656072 -0.008750295 -0.007998980 0.007942873 -0.016017649 -0.002706319 -0.004344724 -0.003328179 -0.005130403 0.002449881 -0.006920660 -0.002453460 -0.004961912 0.003785677 -0.002334435 0.004522367 0.002456315 0.003802500 -0.000667442 0.006637057 0.001626788 0.006229816 0.005619099 -0.003288711 0.004463769 -0.000008436 -0.007821889 -0.003718729 0.000494943 0.000845046 0.084323204 0.017559201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2195.49641519522 -2195.49643730946 -0.000022114235 -2195.49643533263 0.000001976834 -2195.49643770029 -0.000002367668 -2195.49643775509 -0.000000054793 -2195.49643777198 -0.000000016890 -2195.49643777474 -0.000000002769 -2195.49643777497 -0.000000000229 -2195.49643777495 0.000000000026 -2195.49643777 9 2.187141257228e+03 -1.189458702642e+04 4.144387461251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2182807696. IVT= 416848 IEndB= 416848 NGot= 4160749568 MDV= 2001857765 LenX= 2001857765 LenY= 2001726280 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= 65703 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|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97840 1.00781 1.08067 0.86920 1.79105 1.79154 1.81167 0.21229 0.21253 0.20886 0.60151 0.60439 0.86899 0.43254 0.42055 0.90458 0.74112 1.22723 0.97915 1.00651 1.10210 0.83747 1.80846 1.78760 1.79718 0.20930 0.21225 0.21111 0.82747 0.56557 0.68288 0.86303 0.24540 0.56733 1.13255 0.85911 0.98360 0.84181 1.29516 1.01923 1.05719 0.41136 0.34287 0.20408 1.13236 0.85936 0.95483 0.89443 1.21498 1.04634 1.18461 0.42777 0.27309 0.41211 1.13253 0.85920 0.97196 0.86669 1.24034 1.08563 1.04966 0.42017 0.30536 0.35753 1.13254 0.85914 0.97444 0.87013 1.04001 1.25610 1.07791 0.23089 0.43622 0.36566 1.13234 0.85944 0.94339 0.92579 1.06289 1.13565 1.24344 0.35497 0.36426 0.43828 1.15931 0.83083 0.83149 0.72648 0.95963 1.12054 0.97799 0.05530 0.36663 0.13178 1.15911 0.83116 0.82354 0.70815 0.96469 1.02079 1.14400 0.06698 0.22095 0.41858 1.15934 0.83084 0.84573 0.69999 1.08286 0.94109 1.01496 0.31869 0.07827 0.18961 1.16007 0.82994 0.90714 0.82484 0.96209 0.87579 0.99392 0.32269 0.06867 0.21648 1.16044 0.82959 0.94934 0.84141 0.90714 0.98863 0.82622 0.23354 0.20489 0.09362 1.16039 0.82964 0.94739 0.84669 0.86868 0.88243 0.98336 0.22893 0.12318 0.21887 1.17445 0.81404 0.72021 0.78009 0.81664 0.82706 0.91089 0.06031 0.15146 0.24554 1.17432 0.81402 0.73193 0.62576 0.88552 0.87520 0.84853 0.05507 0.10893 0.06033 1.17464 0.81394 0.79362 0.28325 0.84994 0.74451 0.85767 0.12330 0.15975 0.08293 1.17430 0.81403 0.75554 0.37531 0.81567 0.89163 0.89034 -0.05836 0.05947 0.10553 1.17444 0.81397 0.75444 0.36353 0.88796 0.82576 0.83316 -0.18060 -0.02590 0.09192 1.17427 0.81410 0.70457 0.90985 0.80197 0.94796 0.91520 0.13482 0.22597 0.22129 1.17434 0.81410 0.71578 0.91253 0.88076 0.92286 0.83535 0.12529 0.28767 0.19038 1.17457 0.81408 0.79468 0.26975 0.86430 0.85524 0.75507 0.10564 0.06831 0.12078 1.17460 0.81383 0.80433 0.23885 0.84312 0.80974 0.79758 0.10936 0.11179 0.17169 1.17436 0.81396 0.73365 0.66220 0.76135 0.89433 0.92197 0.06506 0.06731 0.20529 1.17439 0.81398 0.75454 0.39723 0.82078 0.86786 0.90201 0.09940 -0.08896 -0.19968 1.17438 0.81429 0.77744 0.43232 0.83764 0.87318 0.86354 0.19439 -0.02394 0.10996 1.17437 0.81408 0.74831 0.55795 0.82083 0.89245 0.90548 0.20472 0.14112 0.19983 1.17439 0.81402 0.75326 0.56255 0.82196 0.88969 0.89859 0.19980 0.09086 0.17124 1.17442 0.81416 0.75628 0.52168 0.81470 0.88304 0.90433 0.20996 0.05377 0.08793 1.17442 0.81414 0.75705 0.52614 0.80496 0.88945 0.90702 0.14612 0.06352 0.13014 1.17443 0.81417 0.75642 0.53603 0.81098 0.90453 0.88478 0.17563 0.16278 0.01401 1.17421 0.81446 0.73741 0.70761 0.90832 0.99036 0.80577 0.16109 0.20995 0.10121 0.51187 0.16016 0.50272 0.18407 0.50326 0.20642 0.49283 0.14466 0.48335 0.15732 0.50408 0.17902 0.50489 0.18204 0.51021 0.24803 0.46984 0.13642 0.46850 0.16167 0.51510 0.23542 0.51132 0.22123 0.51575 0.25382 0.51542 0.25498 0.51533 0.25173 0.50734 0.23626 0.50660 0.23856 0.50535 0.22400 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 S S O O O O O 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 0.235044 0.328828 -0.146967 -0.399894 -0.289062 -0.243038 -0.460465 -0.159966 -0.357952 -0.161389 -0.161634 -0.034833 -0.089574 -0.500690 -0.179622 0.116467 0.176544 0.461335 -0.849996 -0.859063 0.177583 0.125093 -0.299497 0.458464 -0.053198 -0.459148 -0.376361 -0.220273 -0.212971 -0.233750 -0.610403 0.327972 0.313210 0.290311 0.362504 0.359327 0.316898 0.313064 0.241761 0.393738 0.369829 0.249486 0.267448 0.230429 0.229592 0.232939 0.256396 0.254839 0.270646 0.00000 -2.29474061e+00 -5.58821907e-01 -4.65945408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8326 -1.4204 -1.1843 6.1188 -208.5819 -196.8424 -189.9846 10.0276 13.4312 -18.2155 -10.1123 1.6273 8.4850 10.0276 13.4312 -18.2155 -334.3826 -144.2222 -18.9814 4.0588 -10.2719 -65.0065 3.5958 -15.2403 -54.0605 79.3867 -16350.9607 -6083.3895 -1413.5573 -261.2464 478.7832 794.1999 -177.7129 36.2566 -263.9422 -3795.3005 -2661.7000 -1235.0353 -303.6582 342.0885 136.8235 0 -2195.4964378 8.002E-9 6.177E-5 -7.5182402,1.209827,6.3084132,7.4552912,9.9857811,-13.5427696 C01 [X(C18H18N6O5S2)] -2.2947406 -0.5588219 -0.4659454 @ 0.000097821 -0.000023668 0.000005531 0.000034048 -0.000135092 0.000101107 -0.000006005 -0.000007509 -0.000035320 -0.000014852 0.000006625 0.000036846 0.000026796 -0.000027879 0.000037959 -0.000079063 -0.000011252 -0.000025902 0.000006042 -0.000032246 0.000044184 -0.000148352 -0.000050255 0.000014021 -0.000006318 0.000031064 -0.000007585 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-0.000013925 -0.000019445 0.000011902 0.000060742 -0.000003325 -0.000005673 0.000064953 -0.000005485 -0.000014160 -0.000027187 -0.000018337 -0.000010431 -0.000000090 0.000017432 -0.000000627 -0.000015337 0.000011361 -0.000015347 0.000007995 0.000006992 -0.000006345 0.000003262 -0.000000347 0.000004300 -0.000011706 0.000001968 0.000008600 -0.000004247 -0.000010219 0.000005895 -0.000004642 0.000009979 0.000008000 -0.000009260 -0.000004423 -0.000010400 -0.000021810 -0.000019481 0.000003966 0.000001763 444.3597999999997 AuxInfo=1/0/N:31,30,28,29,26,27,19,20,24,18,15,17,23,21,16,14,22,25,9,11,13,12,10,8,7,5,3,4,6,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,20.2,21.2,22.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2CCC3C3C3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11s12;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s5s9;s4s6s17;s7s21;s23;s2s10s11;s24;s24;s26;s27;s28s29;s10;s14;s15;s19;s19;s9;s20;s20;s23;s4;s7;s26;s27;s28;s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000036831 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H18N6O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 444.3597999999997 0 1 AuxInfo=1/0/N:31,30,28,29,26,27,19,20,24,18,15,17,23,21,16,14,22,25,9,11,13,12,10,8,7,5,3,4,6,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,20.2,21.2,22.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2CCC3C3C3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11s12;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s5s9;s4s6s17;s7s21;s23;s2s10s11;s24;s24;s26;s27;s28s29;s10;s14;s15;s19;s19;s9;s20;s20;s23;s4;s7;s26;s27;s28;s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7068.inp" -scrdir="/scratch/" chk=000036831-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 000036831 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 32 32 16 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000346 0.000075 0.083729 0.024733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.477650e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3367.5618405646 362 840 362 120 120 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 49 49 49 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 0 444.3597999999997 AuxInfo=1/0/N:31,30,28,29,26,27,19,20,24,18,15,17,23,21,16,14,22,25,9,11,13,12,10,8,7,5,3,4,6,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,20.2,21.2,22.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2CCC3C3C3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11s12;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s5s9;s4s6s17;s7s21;s23;s2s10s11;s24;s24;s26;s27;s28s29;s10;s14;s15;s19;s19;s9;s20;s20;s23;s4;s7;s26;s27;s28;s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.154301 0.000000 4.501337 6.069843 0.000000 5.367890 5.082263 3.015619 0.000000 4.969364 9.460135 4.808904 6.923543 0.000000 5.546971 3.082409 4.387628 2.323333 8.490508 0.000000 6.186899 10.828696 6.562069 9.110124 2.667059 10.379879 0.000000 2.778985 4.861137 2.452225 2.685350 4.956604 3.638764 6.956544 0.000000 3.152674 7.329474 3.266959 5.578072 2.333176 6.701006 3.687992 3.314844 0.000000 6.229722 2.798656 8.158983 7.764010 10.929009 5.860579 11.767185 6.992847 8.703273 0.000000 4.586976 2.842451 7.454961 7.033403 9.522850 5.530672 10.513391 5.766654 7.477289 2.227370 0.000000 6.438075 4.001679 9.016001 8.808895 11.249369 7.050010 11.887570 7.700226 9.087318 1.418760 2.268285 0.000000 5.523423 3.982657 8.615222 8.400581 10.434583 6.854359 11.146507 7.034341 8.385596 2.200434 1.413055 1.342092 0.000000 1.893220 5.682711 3.370038 4.085967 4.068174 4.993690 6.007391 1.480458 2.610055 7.423889 5.884065 7.881506 7.031343 0.000000 2.935642 6.704967 2.611033 4.352198 2.844328 5.680512 4.891317 2.132635 1.443010 8.451327 7.135533 8.961720 8.221621 1.575190 0.000000 3.452596 5.795225 1.237178 3.031389 4.195449 4.373757 6.133074 1.433399 2.572249 7.833184 6.819922 8.566902 8.002481 2.141294 1.571829 0.000000 3.249765 3.606892 3.275510 2.384442 6.350114 2.450414 8.252820 1.409474 4.584427 5.975902 4.876283 6.810625 6.229791 2.574738 3.519294 2.619690 0.000000 2.922730 2.879276 4.483058 3.656719 7.016900 2.998484 8.718415 2.428455 5.167393 4.964622 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4.858438 6.594702 4.386724 8.162109 7.452781 8.083306 7.652577 5.976531 5.609362 6.177417 7.264466 7.201555 6.427706 8.299871 4.663225 8.366374 3.852026 2.456959 7.787860 1.414404 2.829935 0.000000 4.956444 9.301593 7.631331 9.751940 5.511573 10.112288 4.264450 7.170676 4.728105 9.262286 8.042931 8.951328 8.207219 6.100364 5.904862 6.964437 7.979569 7.774609 6.647149 8.958815 4.601165 9.302767 3.846949 2.449415 8.733170 2.821330 1.411377 2.446472 0.000000 4.982201 8.674429 7.463159 9.610025 6.231491 9.721583 5.088409 7.152105 4.982067 8.408842 7.474334 8.109396 7.534778 6.306040 6.152198 6.934895 7.801385 7.550470 6.530470 8.620060 5.138093 9.044478 4.359829 2.836562 8.036726 2.448170 2.452823 1.413176 1.415706 0.000000 7.359682 3.334706 8.645853 8.225893 11.836016 6.172326 12.639495 7.807611 9.550717 1.463533 3.663905 2.508687 3.593184 8.421388 9.313727 8.515697 6.746150 5.929809 6.289825 5.078474 10.858722 6.893986 11.281344 10.454377 2.576278 9.517878 10.804508 8.892559 10.261727 9.292465 0.000000 2.485733 6.195088 4.220644 4.425824 4.314707 5.427020 6.428332 2.178198 3.387472 7.971213 6.243577 8.367667 7.408211 1.099868 2.299855 2.995030 3.058945 3.343760 2.981250 4.729997 4.232786 4.303152 5.618037 5.809697 6.691741 6.247370 6.022309 6.819234 6.616097 6.987908 9.048563 0.000000 3.817036 7.604198 3.135183 4.648318 2.359555 6.294777 4.821491 2.812061 2.067364 9.462415 8.069407 9.973785 9.185162 2.239290 1.103516 2.248289 4.209963 5.055836 4.973401 6.524585 2.511749 5.060055 4.056174 4.836746 8.296423 5.405504 5.472819 6.429064 6.485650 6.909639 10.338418 2.506939 0.000000 2.462559 4.499766 5.825098 5.333835 6.807236 5.073302 8.396121 3.458667 5.320746 5.780308 3.757705 5.992550 4.902472 3.024428 4.582647 4.756299 3.144884 2.161396 1.107001 2.943521 6.388087 4.468547 7.445102 7.077097 4.494548 7.158615 7.039199 7.179441 7.064866 7.127853 7.049616 2.853738 5.194023 0.000000 2.446279 3.460959 5.882579 5.748958 7.385681 4.961191 8.580694 3.906228 5.489827 4.203539 2.261051 4.377603 3.375157 3.723010 5.064181 5.014523 3.376419 2.154669 1.106744 2.641328 6.678965 4.623636 7.466634 6.826527 3.026966 6.578284 6.858167 6.333593 6.628355 6.354243 5.500751 4.035044 5.935895 1.777114 0.000000 2.907487 6.881156 3.427209 5.810675 3.230473 6.608122 3.986152 3.510018 1.025097 8.021513 6.930321 8.370475 7.743455 2.934919 2.141285 2.861312 4.582793 5.015061 4.599758 6.424948 2.075105 5.646817 2.628422 2.569968 7.146074 2.591050 3.495056 3.508200 4.218868 4.224383 8.833760 3.861924 2.998585 5.271260 5.107640 0.000000 5.096242 2.415918 5.856722 3.926938 8.994879 2.348873 10.845171 4.129849 7.229501 4.908251 4.039593 5.854384 5.405053 4.994641 6.211091 5.367419 2.759618 2.192655 3.436388 1.098171 8.530653 2.710058 9.654692 9.454080 3.661516 9.153945 9.839767 9.229909 9.914527 9.610302 5.618525 5.132980 6.847437 3.677933 3.697141 7.109507 0.000000 4.456335 2.463540 6.595344 5.298727 9.004395 3.909448 10.589673 4.574883 7.185876 4.006010 2.534720 4.592502 3.874701 4.965516 6.379267 5.893456 3.419109 2.169206 2.583979 1.100519 8.451759 4.037104 9.445134 9.002756 2.692395 8.720220 9.159798 8.572742 9.024235 8.723464 5.096136 5.060441 7.111748 2.718099 2.418663 6.948335 1.815036 0.000000 5.693859 9.641872 5.100218 7.948605 3.003414 9.106593 2.109902 6.044904 2.870554 10.666727 9.726850 10.964660 10.411284 5.480193 4.180560 4.981748 7.260165 7.865620 7.469781 9.284127 2.148541 8.112696 1.113678 2.161073 9.916448 2.646671 3.429534 4.050952 4.595268 4.847397 11.356079 6.203190 4.400610 8.053675 7.964749 2.897115 9.905629 9.841949 0.000000 6.311525 5.422240 3.582533 0.994827 7.735701 2.407334 9.903815 3.654204 6.424585 8.156861 7.641318 9.296046 8.997383 5.071592 5.247264 3.854261 3.249842 4.440314 5.792464 4.852226 7.518944 1.963646 8.759921 9.182630 7.066434 8.967221 10.044433 9.622066 10.634850 10.434804 8.466022 5.414185 5.506031 6.223191 6.555407 6.633264 4.331367 5.883749 8.643335 0.000000 6.260655 10.953196 6.433771 8.834515 2.036241 10.276479 1.001134 6.774335 3.668409 12.086768 10.739718 12.259619 11.467077 5.811224 4.651830 5.958660 8.128314 8.672303 8.063043 10.169200 2.298042 9.127823 1.982602 3.206735 11.175168 4.461543 3.581631 5.659330 4.990169 5.878399 12.987526 6.108097 4.364544 8.317878 8.699501 4.206247 10.751408 10.585231 2.603673 9.627245 0.000000 5.095395 8.312275 5.098223 7.856854 4.790842 8.408380 4.023533 5.901560 3.374016 8.891981 8.273215 9.140200 8.770951 5.533856 4.662675 5.056036 6.777958 7.132641 6.719952 8.365834 3.567045 7.651008 2.757780 2.184098 8.366560 1.098555 3.443751 2.178413 3.919275 3.441137 9.473061 6.480238 5.374740 7.527869 6.917589 2.627997 9.122842 8.886633 2.410137 8.524421 4.720559 0.000000 5.232489 10.147854 7.336795 9.520734 3.930159 10.360408 2.560819 6.974172 4.095245 10.624987 9.190795 10.470276 9.611329 5.749355 5.251738 6.609471 8.062108 8.113593 7.072639 9.479577 3.405482 9.357612 2.738050 2.167684 9.873720 3.432923 1.094511 3.924008 2.187082 3.450452 11.665196 6.074748 5.474378 7.316024 7.377600 4.067074 10.302041 9.631728 3.758181 10.425421 3.096518 4.338904 0.000000 5.322954 7.945171 6.695586 8.998618 6.736169 8.942400 5.812589 6.909971 5.049082 7.716307 7.301589 7.669678 7.414375 6.492042 6.177511 6.499752 7.423419 7.331460 6.683010 8.299311 5.485640 8.417224 4.726885 3.447754 7.496889 2.178388 3.925395 1.095525 3.441183 2.179979 8.306496 7.409247 7.078807 7.536759 6.473730 4.084530 9.231204 8.601781 4.740463 9.686168 6.612862 2.504335 5.019325 0.000000 5.466674 9.861242 8.540802 10.500609 6.167182 10.814392 4.920334 7.862324 5.570921 9.668973 8.334287 9.218134 8.395688 6.692384 6.649343 7.786154 8.627754 8.303175 7.050034 9.434415 5.394548 10.010492 4.723449 3.440929 9.157061 3.917025 2.174727 3.438936 1.095736 2.179141 10.746022 7.073211 7.171227 7.337719 6.973306 5.142453 10.412775 9.381782 5.556858 11.412984 5.578964 5.014819 2.520441 4.346512 0.000000 5.504005 8.784801 8.268947 10.261297 7.279550 10.154398 6.153766 7.827848 5.947242 8.166060 7.331937 7.710574 7.188099 7.018232 7.032005 7.735074 8.329126 7.923296 6.849626 8.852491 6.192275 9.576818 5.455266 3.932119 7.942019 3.441997 3.444790 2.179854 2.182200 1.095561 9.044411 7.677182 7.838516 7.440833 6.500925 5.147157 9.889353 8.858522 5.923120 11.075982 6.944817 4.346607 4.357145 2.513376 2.511036 0.000000 7.188172 3.371032 8.039819 7.869267 11.390911 5.914870 12.125949 7.492095 9.073192 2.121724 4.123107 3.205566 4.195677 8.177701 8.907204 8.035440 6.518694 5.885906 6.325387 5.230262 10.372829 6.604389 10.733553 9.944371 2.964595 8.926483 10.413908 8.354996 9.931614 8.900136 1.103340 8.909818 9.950721 7.204466 5.628252 8.321164 5.771080 5.452059 10.715351 8.076701 12.500086 8.781561 11.317826 7.701823 10.509072 8.713845 0.000000 7.862356 3.249500 8.883006 8.103152 12.323669 5.906579 13.311537 8.010556 10.067545 2.116925 4.096708 3.256953 4.218757 8.748099 9.688241 8.784478 6.826931 6.052805 6.610205 4.997124 11.409659 6.781591 11.944124 11.211121 2.905161 10.318878 11.597209 9.785767 11.129476 10.215750 1.103286 9.314233 10.667043 7.298298 5.913244 9.422867 5.336049 5.041577 12.007223 8.247066 13.597431 10.231036 12.421723 9.235172 11.623230 10.021774 1.798785 0.000000 8.129556 4.399273 9.622236 9.312175 12.646792 7.271431 13.294200 8.792754 10.357019 2.079659 4.264285 2.534392 3.826630 9.321537 10.210742 9.482278 7.773527 6.904199 7.124767 6.067558 11.630337 7.978665 11.955385 11.030162 3.405741 10.050494 11.312952 9.298528 10.654350 9.624226 1.099392 9.947430 11.254004 7.854366 6.248108 9.590494 6.640805 5.974698 12.040894 9.561156 13.697162 10.049863 12.199697 8.653989 11.082794 9.258768 1.797454 1.799409 0.000000 C18H18N6O5S2 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 0 444.3597999999997 AuxInfo=1/0/N:31,30,28,29,26,27,19,20,24,18,15,17,23,21,16,14,22,25,9,11,13,12,10,8,7,5,3,4,6,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,20.2,21.2,22.2,26.1,27.1,29.1/rA:49SSO1OO1O1ONNNN2N2N2CCC3C3C3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11s12;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s5s9;s4s6s17;s7s21;s23;s2s10s11;s24;s24;s26;s27;s28s29;s10;s14;s15;s19;s19;s9;s20;s20;s23;s4;s7;s26;s27;s28;s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1734699 0.0768120 0.0589854 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= 26565 NPrTT= 135124 LenC2= 20465 LenP2D= 59991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 1.02D-03 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 334 334 334 335 335 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2194.94900768533 -2194.02202300538 0.926984679953 -2194.80887518306 -0.786852177685 -2195.42047158628 -0.611596403216 -2195.44835403097 -0.027882444691 -2195.48849705415 -0.040143023182 -2195.49451112964 -0.006014075493 -2195.49568411241 -0.001172982771 -2195.49609204184 -0.000407929426 -2195.49618795342 -0.000095911583 -2195.49621734682 -0.000029393394 -2195.49622098008 -0.000003633265 -2195.49638150481 -0.000160524731 -2195.49638714737 -0.000005642558 -2195.49638337625 0.000003771118 -2195.49638802365 -0.000004647395 -2195.49638816427 -0.000000140621 -2195.49638816850 -0.000000004236 -2195.49638816913 -0.000000000624 -2195.49638816923 -0.000000000101 -2195.49638816922 0.000000000006 -2195.49638817 21 2.187141376852e+03 -1.189458678801e+04 4.144387182427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 416716 IEndB= 416716 NGot= 939524096 MDV= 939255427 LenX= 939255427 LenY= 939123942 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523240 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= 640000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.90D-14 1.00D-09 XBig12= 5.54D+02 7.67D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.90D-14 1.00D-09 XBig12= 2.61D+02 2.54D+00. 147 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 1.07D+00 1.05D-01. 147 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 1.91D-03 2.89D-03. 133 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 7.64D-07 6.38D-05. 26 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 9.72D-11 1.35D-06. 3 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 2.04D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 750 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.534 49.945 320.927 26.265 -23.042 222.243 544.756 132.128 623.885 70.444 -81.224 494.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10119.200S Thu May 4 21:38:50 2017 -88.13792 -88.10645 -18.83372 -18.79267 -18.78408 -18.76838 -18.75767 -14.11621 -14.08508 -14.07706 -14.07289 -14.05965 -14.04658 -10.06848 -10.03630 -10.02657 -10.01862 -9.99984 -9.99610 -9.98624 -9.97524 -9.97335 -9.97056 -9.96945 -9.95436 -9.92565 -9.91713 -9.91583 -9.91349 -9.91303 -9.90975 -7.73811 -7.70718 -5.76172 -5.75625 -5.74721 -5.73006 -5.72680 -5.71565 -1.05664 -1.04346 -0.99615 -0.98441 -0.96197 -0.93506 -0.92857 -0.88890 -0.87929 -0.84339 -0.80525 -0.78641 -0.76413 -0.74523 -0.71579 -0.70707 -0.69086 -0.68236 -0.67137 -0.64531 -0.63388 -0.62662 -0.61009 -0.58595 -0.57609 -0.56525 -0.56026 -0.55488 -0.53685 -0.51556 -0.49623 -0.49143 -0.48065 -0.47348 -0.46984 -0.46578 -0.45148 -0.44848 -0.44545 -0.43829 -0.43579 -0.43237 -0.42143 -0.41432 -0.40929 -0.40803 -0.40542 -0.40008 -0.39785 -0.39389 -0.38577 -0.38179 -0.37993 -0.37690 -0.36683 -0.36036 -0.35665 -0.34899 -0.34194 -0.33323 -0.32768 -0.32126 -0.31543 -0.31079 -0.30763 -0.30128 -0.29523 -0.28744 -0.28725 -0.26768 -0.26620 -0.25950 -0.25374 -0.25246 -0.24222 -0.23670 -0.23477 -0.23249 -0.22800 -0.21811 -0.21411 -0.12530 -0.07739 -0.06885 -0.05881 -0.05109 -0.04886 -0.04379 -0.03966 -0.02662 -0.01384 -0.00593 0.00985 0.02376 0.05164 0.05357 0.05822 0.06454 0.07412 0.07604 0.08480 0.08708 0.09199 0.09520 0.09587 0.09979 0.10998 0.11317 0.12324 0.12732 0.12910 0.13228 0.13482 0.14476 0.14617 0.14779 0.15360 0.15946 0.16186 0.16579 0.16834 0.17557 0.17672 0.18260 0.18643 0.19159 0.19284 0.19852 0.20513 0.20706 0.21671 0.21859 0.22621 0.23173 0.23320 0.23928 0.24695 0.25630 0.26457 0.26665 0.26782 0.27173 0.27839 0.27853 0.28352 0.28857 0.29194 0.29655 0.30660 0.31259 0.31525 0.31942 0.32661 0.33183 0.33631 0.34138 0.34686 0.34970 0.35788 0.36381 0.36532 0.36997 0.37393 0.38063 0.38443 0.38587 0.39311 0.40215 0.40255 0.40525 0.41009 0.41578 0.41936 0.42925 0.43079 0.43378 0.43852 0.44049 0.45466 0.45864 0.46070 0.46817 0.47626 0.47895 0.48296 0.48852 0.49761 0.50658 0.50801 0.51054 0.52263 0.53267 0.53613 0.54415 0.54673 0.55247 0.56750 0.57525 0.58586 0.58832 0.59272 0.59600 0.60473 0.60904 0.61568 0.62152 0.62162 0.63365 0.63803 0.64522 0.65984 0.66803 0.67541 0.68219 0.69110 0.70323 0.72107 0.72607 0.72814 0.73346 0.73635 0.75959 0.76761 0.78860 0.79869 0.80181 0.80947 0.82104 0.82831 0.83292 0.85044 0.85344 0.86330 0.86954 0.87401 0.88635 0.90033 0.90788 0.91286 0.91968 0.93053 0.93302 0.95187 0.96187 0.98241 0.98687 0.99685 1.00477 1.00678 1.01026 1.02396 1.02953 1.04907 1.05035 1.05433 1.07603 1.08260 1.08970 1.10353 1.11360 1.13231 1.14117 1.16243 1.17273 1.19361 1.20641 1.22713 1.23214 1.27406 1.29833 1.30477 1.31531 1.33123 1.34228 1.35428 1.41652 1.44082 1.48676 1.54412 1.59416 1.64223 1.64592 1.73028 1.76913 5.10349 5.12771 5.13233 5.14724 5.22662 5.25307 7.37603 7.40467 22.29131 22.30225 22.37549 22.42240 22.43728 22.49024 22.49323 22.50647 22.53133 22.54874 22.57394 22.59290 22.61056 22.61517 22.64498 22.67650 22.69655 22.76862 31.29195 31.41482 31.45286 31.47447 31.48370 31.49449 41.43915 41.50641 41.50925 41.53234 41.55045 191.61763 191.65233 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 S S O O O O O 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 0.235055 0.328824 -0.146969 -0.399882 -0.289097 -0.243043 -0.460472 -0.159970 -0.358090 -0.161421 -0.161595 -0.034841 -0.089569 -0.500858 -0.179465 0.116497 0.176612 0.461315 -0.850018 -0.859017 0.177720 0.125093 -0.299587 0.458460 -0.053197 -0.459146 -0.376318 -0.220278 -0.212964 -0.233751 -0.610417 0.327967 0.313154 0.290324 0.362530 0.359341 0.316837 0.313073 0.241765 0.393752 0.369835 0.249479 0.267495 0.230435 0.229575 0.232924 0.256406 0.254848 0.270651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C 0.235055 0.328824 -0.146969 -0.006130 -0.289097 -0.243043 -0.090637 -0.159970 0.001251 -0.161421 -0.161595 -0.034841 -0.089569 -0.172891 0.133689 0.116497 0.176612 0.461315 -0.197164 -0.229108 0.177720 0.125093 -0.057822 0.458460 -0.053197 -0.209667 -0.108823 0.010158 0.016610 -0.000827 0.171489 0.00000 2.26186609e+00 -7.30584644e-01 3.83106827e-01 3.24534267e+02 4.99449856e+01 3.20926580e+02 2.62653860e+01 -2.30419789e+01 2.22243051e+02 -15.0008 -3.7734 0.0012 0.0014 0.0025 2.9432 6.4821 13.2504 21.3611 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.8389 13.0930 21.2927 26.2228 34.1033 43.3316 46.3384 58.3943 62.1146 74.6367 84.9813 89.6656 100.3279 114.1442 121.0104 141.1689 152.7966 170.8878 194.2423 195.7905 209.3531 225.0248 230.9337 253.0799 254.0047 277.6524 310.3528 325.1776 334.7073 359.0674 371.9695 402.7676 403.2109 412.5664 436.7649 450.2522 459.7605 475.8673 484.5683 503.6052 528.6953 534.0257 543.2182 570.9341 597.4001 612.9390 614.4958 626.1498 644.4645 650.1622 658.6853 674.6092 677.5182 680.4762 704.9592 709.6704 732.8521 736.4243 745.3780 774.2626 797.1805 835.8755 859.9271 863.2385 869.8007 877.7578 893.3129 921.4858 931.1196 932.2630 958.2869 969.8680 980.8748 989.1707 991.5909 1000.2981 1019.7993 1023.3183 1030.3434 1058.4407 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