Gaussian 09 GINC-KIMIK2034 CBGUSER 000052680 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:13,14,21,22,19,20,17,18,15,16,11,12,4,5,9,10,3,7,8,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s2;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14757.inp" -scrdir="/scratch/" chk=000052680.chk nprocshared=4 mem=7GB #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 000052680 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 4 5 6 3 13 14 4 5 23 24 25 26 27 7 8 28 9 15 10 16 11 17 12 18 12 29 30 31 32 33 34 35 36 37 38 19 39 20 40 21 41 22 42 21 43 22 44 45 46 1.4835 1.4834 1.4683 1.4406 1.4633 1.4634 1.5353 1.5352 1.0993 1.0972 1.095 1.0951 1.0982 1.5248 1.519 1.1012 1.4108 1.4163 1.4057 1.4069 1.515 1.4151 1.5038 1.4045 1.524 1.0988 1.0989 1.0979 1.0946 1.0944 1.0965 1.0964 1.0957 1.0963 1.0958 1.3936 1.0885 1.3948 1.0876 1.3928 1.0891 1.3935 1.0873 1.3844 1.0858 1.39 1.086 1.0856 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 13 2 2 2 4 4 5 1 1 1 3 3 24 1 1 1 3 3 26 1 1 1 7 7 8 6 6 9 6 6 10 7 7 11 8 8 12 9 9 9 12 12 29 10 10 10 11 11 31 2 2 2 33 33 34 2 2 2 36 36 37 7 7 19 8 8 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 6 13 14 14 4 5 23 5 23 23 3 24 25 24 25 25 3 26 27 26 27 27 7 8 28 8 28 28 9 15 15 10 16 16 11 17 17 12 18 18 12 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 20 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 88.4583 110.8523 110.8549 110.7134 110.4965 110.3611 112.7526 112.7552 115.8937 84.7539 112.8605 113.9524 88.3112 115.9643 114.4084 113.886 114.8108 108.542 88.3173 114.121 116.7436 114.6399 114.3211 107.9415 111.2295 112.1948 108.6538 115.5086 105.1205 103.3597 125.8936 115.7916 118.2751 121.9669 119.2374 118.7784 126.7849 118.5235 114.6466 120.5706 119.7086 119.7018 119.383 107.4581 107.3424 106.3899 108.9449 106.6756 111.3847 109.3822 110.929 108.2395 111.5718 105.0874 112.2583 111.9934 110.3284 108.3101 105.6929 107.9731 110.5494 112.1881 110.8175 108.3617 106.5445 108.172 122.0753 120.3204 117.6028 121.0269 120.5817 118.391 122.0539 119.7823 118.1638 120.7265 120.4026 118.8698 119.5632 120.1335 120.3031 119.9165 119.9979 120.0855 119.4907 120.1669 120.3424 119.843 120.0488 120.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 13 13 13 14 14 14 3 3 3 14 14 14 3 3 3 13 13 13 2 2 2 5 5 5 23 23 23 2 2 2 4 4 4 23 23 23 1 1 8 8 28 28 1 1 7 7 28 28 6 6 15 15 6 6 9 9 6 6 16 16 6 6 10 10 7 7 7 17 17 17 7 7 11 11 8 8 8 18 18 18 8 8 12 12 9 9 9 29 29 29 30 30 30 7 7 39 39 8 8 40 40 9 9 41 41 10 10 42 42 15 15 43 43 16 16 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 24 25 3 24 25 3 26 27 3 26 27 7 8 28 7 8 28 4 5 23 4 5 23 33 34 35 33 34 35 36 37 38 36 37 38 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 9 15 9 15 9 15 10 16 10 16 10 16 11 17 11 17 19 39 19 39 12 18 12 18 20 40 20 40 12 29 30 12 29 30 21 41 21 41 11 31 32 11 31 32 22 42 22 42 10 31 32 10 31 32 10 31 32 21 43 21 43 22 44 22 44 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46 24.164 -91.6985 140.7556 135.9315 20.069 -107.4768 -24.1645 -140.5138 92.3599 -135.9295 107.7212 -19.4051 179.9963 48.8898 -64.7584 -83.4402 145.4533 31.8051 -59.9926 -153.9141 72.219 177.4277 83.5062 -50.3608 64.9322 -57.1679 -177.4677 -172.4092 65.4907 -54.8091 -177.0311 61.8902 -59.1343 60.1834 -60.8953 178.0802 -135.8944 -18.1212 107.8852 -23.394 94.3792 -139.6144 90.4173 -151.8095 -25.8031 135.8938 -108.2367 17.1587 23.3961 139.2656 -95.339 -89.3157 26.5538 151.9492 -85.3064 92.3481 44.0685 -138.2771 157.2803 -25.0652 66.8297 -111.6384 -62.0728 119.4591 -176.3017 5.2302 -3.3381 179.2436 179.0599 1.6417 -179.0149 1.4573 -1.1724 179.2998 3.1107 -178.4785 -178.4144 -0.0036 178.5746 -1.2004 0.0573 -179.7177 16.2331 137.3344 -108.2504 -166.2625 -45.1612 69.2539 -1.2197 178.778 -178.9449 1.0528 67.9244 -172.4659 -57.0004 -110.4865 9.1232 124.5887 0.0178 -179.5817 178.4425 -1.157 -66.7215 172.9931 57.8429 171.644 51.3586 -63.7916 56.9862 -63.2991 -178.4494 0.1822 -179.6572 179.7223 -0.1171 -0.125 -179.9847 179.6548 -0.2049 0.2263 -179.7739 -179.7714 0.2284 -0.0849 -179.9203 179.5206 -0.3148 0.3025 -179.6974 -179.8584 0.1418 0.1375 179.9728 179.9971 -0.1677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14645 LenP2D= 46560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.62D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00535 0.00626 0.00846 0.00853 0.01003 0.01085 0.01194 0.01232 0.01341 0.01498 0.01622 0.02011 0.02015 0.02036 0.02072 0.02084 0.02099 0.02178 0.02184 0.02202 0.02211 0.02221 0.02252 0.02389 0.02574 0.02613 0.02668 0.03271 0.03798 0.04770 0.04818 0.04933 0.05225 0.05380 0.05411 0.05818 0.06319 0.06515 0.06629 0.06739 0.07057 0.07114 0.07239 0.07522 0.07544 0.07735 0.07917 0.09100 0.09278 0.09420 0.09950 0.10400 0.11479 0.12139 0.14597 0.15731 0.15978 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16011 0.16020 0.16130 0.17559 0.17717 0.18228 0.20921 0.21754 0.22000 0.22003 0.22177 0.22591 0.22659 0.23803 0.24526 0.24586 0.25802 0.27305 0.28435 0.29449 0.29696 0.30340 0.31286 0.31965 0.32602 0.33093 0.33676 0.33808 0.33827 0.33872 0.33953 0.34025 0.34079 0.34090 0.34106 0.34155 0.34212 0.34246 0.34334 0.34428 0.34853 0.34905 0.35009 0.35117 0.35177 0.35275 0.35286 0.35319 0.35376 0.36035 0.36636 0.36797 0.39204 0.40112 0.40320 0.41351 0.41853 0.43216 0.45015 0.45542 0.45832 0.45990 0.46450 0.47045 0.47574 RFO step: Lambda=-7.92552696D-08. 1 2 3 0.00175300 0.00000176 0.00000000 0.00000095 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.85945 2.85928 2.82484 2.77888 2.79328 2.79324 2.95492 2.95571 2.11283 2.10370 2.08339 2.08274 2.10292 2.90578 2.89126 2.11740 2.69986 2.68741 2.69268 2.67253 2.89954 2.68926 2.86771 2.67499 2.92536 2.09471 2.09868 2.09114 2.08832 2.08671 2.11660 2.08785 2.08775 2.11676 2.08672 2.66260 2.07340 2.67146 2.07361 2.66176 2.07490 2.67282 2.07345 2.66934 2.07021 2.66852 2.07058 2.07087 2.07123 1.57983 2.04857 2.06005 1.95316 1.95369 1.95709 2.03070 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0.00006 -0.00004 0.00006 2.85915 2.85891 2.82440 2.77870 2.79323 2.79321 2.95492 2.95583 2.11295 2.10375 2.08338 2.08272 2.10303 2.90588 2.89124 2.11746 2.69983 2.68741 2.69272 2.67252 2.89960 2.68925 2.86766 2.67500 2.92533 2.09475 2.09869 2.09113 2.08834 2.08666 2.11661 2.08784 2.08772 2.11679 2.08673 2.66260 2.07340 2.67149 2.07359 2.66173 2.07491 2.67281 2.07346 2.66936 2.07021 2.66849 2.07058 2.07086 2.07123 1.58000 2.04916 2.06037 1.95337 1.95367 1.95729 2.03071 2.03074 1.96209 1.51524 1.94138 1.94174 1.54404 1.97255 1.99820 1.92508 2.07627 1.92246 1.54380 1.99872 1.97492 2.07872 1.91882 1.92336 1.92534 1.92232 1.89419 2.00637 1.85078 1.85941 2.18566 2.02566 2.07179 2.11451 2.08266 2.08587 2.21272 2.06083 2.00891 2.09349 2.07474 2.11457 2.07999 1.87586 1.87432 1.88493 1.88889 1.84702 1.96117 1.91324 1.90727 1.88588 1.89820 1.89697 1.91595 1.97732 1.91219 1.88478 1.88551 1.88567 1.91225 1.97759 1.91583 1.88535 1.88589 1.88451 2.13709 2.06673 2.07935 2.11556 2.07899 2.08863 2.14026 2.06321 2.07970 2.11845 2.07554 2.08919 2.07607 2.10013 2.10698 2.08434 2.09733 2.10151 2.08027 2.09803 2.10487 2.08735 2.09653 2.09931 0.31899 -1.62618 2.43674 2.45371 0.50854 -1.71173 -0.31889 -2.43940 1.61965 -2.44419 1.71848 -0.50565 -2.95802 1.09201 -0.93736 -1.09504 2.95499 0.92562 -1.15715 -2.90511 1.11018 2.91162 1.16366 -1.10423 0.99318 -1.11526 3.06103 -3.07754 1.09720 -1.00969 -3.06342 1.11306 -0.99513 1.00747 -1.09924 3.07575 -2.36715 -0.37700 1.86824 -0.30866 1.68149 -2.35645 1.63888 -2.65416 -0.40891 2.36715 -1.86714 0.37539 0.30869 2.35757 -1.68308 -1.63850 0.41039 2.65292 -1.34873 1.77922 0.83743 -2.31781 2.88675 -0.26849 1.05441 -2.06866 -1.13332 2.02680 3.10544 -0.01763 -0.06784 3.11671 3.08772 -0.01091 -3.12047 0.02700 0.00842 -3.12730 0.05621 -3.11461 -3.10394 0.00842 3.12331 -0.02008 -0.00006 3.13973 0.23010 2.37946 -1.92332 -2.95335 -0.80399 1.17641 0.00533 3.14116 -3.09827 0.03756 1.19125 -2.99469 -0.91745 -1.92043 0.17681 2.25406 -0.00849 3.13641 3.10350 -0.03478 -1.12684 3.04333 0.98707 3.01145 0.89843 -1.15783 1.01942 -1.09360 3.13333 0.00025 -3.14035 3.13593 -0.00467 -0.00843 3.13788 3.13497 -0.00190 0.00332 3.14086 -3.13246 0.00509 0.00006 -3.14064 3.13831 -0.00239 -0.00610 3.13956 3.13449 -0.00303 0.00838 -3.13411 -3.13794 0.00275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.009992 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.534425e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 4 5 6 3 13 14 4 5 23 24 25 26 27 7 8 28 9 15 10 16 11 17 12 18 12 29 30 31 32 33 34 35 36 37 38 19 39 20 40 21 41 22 42 21 43 22 44 45 46 1.5132 1.5131 1.4948 1.4705 1.4781 1.4781 1.5637 1.5641 1.1181 1.1132 1.1025 1.1021 1.1128 1.5377 1.53 1.1205 1.4287 1.4221 1.4249 1.4142 1.5344 1.4231 1.5175 1.4155 1.548 1.1085 1.1106 1.1066 1.1051 1.1042 1.1201 1.1048 1.1048 1.1201 1.1042 1.409 1.0972 1.4137 1.0973 1.4085 1.098 1.4144 1.0972 1.4126 1.0955 1.4121 1.0957 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 13 2 2 2 4 4 5 1 1 1 3 3 24 1 1 1 3 3 26 1 1 1 7 7 8 6 6 9 6 6 10 7 7 11 8 8 12 9 9 9 12 12 29 10 10 10 11 11 31 2 2 2 33 33 34 2 2 2 36 36 37 7 7 19 8 8 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 6 13 14 14 4 5 23 5 23 23 3 24 25 24 25 25 3 26 27 26 27 27 7 8 28 8 28 28 9 15 15 10 16 16 11 17 17 12 18 18 12 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 20 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 90.5173 117.3747 118.032 111.9076 111.9385 112.1331 116.3504 116.3467 112.4177 86.8226 111.2313 111.2605 88.4702 113.0153 114.4898 110.2961 118.9606 110.1505 88.4581 114.5147 113.1533 119.1071 109.9417 110.1958 110.3086 110.1197 108.5226 114.9852 106.047 106.5348 125.2337 116.0576 118.7037 121.1547 119.3266 119.51 126.7684 118.0784 115.1111 119.9479 118.8766 121.1536 119.165 107.4819 107.3931 108.0105 108.2155 105.83 112.3508 109.6194 109.2822 108.0581 108.7734 108.683 109.7775 113.2927 109.5635 107.9886 108.0254 108.0426 109.5578 113.3102 109.7721 108.0207 108.052 107.9782 122.4462 118.419 119.1339 121.2138 119.1191 119.667 122.6258 118.2169 119.1564 121.3768 118.9227 119.7002 118.9506 120.3289 120.7205 119.4232 120.167 120.4092 119.1918 120.2079 120.5999 119.596 120.1211 120.2829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 13 13 13 14 14 14 3 3 3 14 14 14 3 3 3 13 13 13 2 2 2 5 5 5 23 23 23 2 2 2 4 4 4 23 23 23 1 1 8 8 28 28 1 1 7 7 28 28 6 6 15 15 6 6 9 9 6 6 16 16 6 6 10 10 7 7 7 17 17 17 7 7 11 11 8 8 8 18 18 18 8 8 12 12 9 9 9 29 29 29 30 30 30 7 7 39 39 8 8 40 40 9 9 41 41 10 10 42 42 15 15 43 43 16 16 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 24 25 3 24 25 3 26 27 3 26 27 7 8 28 7 8 28 4 5 23 4 5 23 33 34 35 33 34 35 36 37 38 36 37 38 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 9 15 9 15 9 15 10 16 10 16 10 16 11 17 11 17 19 39 19 39 12 18 12 18 20 40 20 40 12 29 30 12 29 30 21 41 21 41 11 31 32 11 31 32 22 42 22 42 10 31 32 10 31 32 10 31 32 21 43 21 43 22 44 22 44 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 18.2698 -93.1785 139.6088 140.5408 29.0926 -98.1201 -18.2648 -139.7688 92.8086 -139.9834 98.5127 -28.91 -169.4134 62.6182 -53.6381 -62.7227 169.3089 53.0525 -66.3331 -166.4865 63.5705 166.814 66.6606 -63.2824 56.9108 -63.8938 175.3852 -176.3415 62.8538 -57.8672 -175.5509 63.7485 -57.0508 57.7181 -62.9826 176.2182 -135.6198 -21.5951 107.047 -17.6811 96.3436 -135.0143 93.914 -152.0613 -23.4192 135.6244 -106.9829 21.5039 17.6823 135.075 -96.4382 -93.8841 23.5086 151.9954 -77.2869 101.8862 47.9604 -132.8665 165.3958 -15.4311 60.433 -118.4916 -64.9126 116.1629 177.9283 -0.9963 -3.9785 178.5059 176.8684 -0.6472 -178.7432 1.5933 0.4868 -179.1767 3.2478 -178.4373 -177.8296 0.4853 178.9371 -1.1632 -0.0053 179.8944 13.3602 136.5214 -110.0032 -169.0606 -45.8993 67.576 0.3276 179.9926 -177.4747 2.1903 68.2415 -171.6006 -52.5885 -110.0342 10.1237 129.1358 -0.4883 179.702 177.8055 -2.0042 -64.6802 174.2614 56.4421 172.4188 51.3603 -66.4589 58.279 -62.7794 179.4013 0.0296 -179.918 179.6908 -0.2568 -0.4836 179.7866 179.6173 -0.1125 0.1871 179.9564 -179.4748 0.2944 0.0028 -179.9407 179.811 -0.1325 -0.365 179.8667 179.5823 -0.186 0.4819 -179.5747 -179.7889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:13,14,21,22,19,20,17,18,15,16,11,12,4,5,9,10,3,7,8,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s2;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.315132 0.000000 2.103235 1.440600 0.000000 1.483523 2.478524 1.535253 0.000000 1.483392 2.478530 1.535217 2.069512 0.000000 1.468316 4.247791 3.333002 2.430546 2.430476 0.000000 2.470312 5.408525 4.411783 3.791851 3.160174 1.524813 0.000000 2.479576 4.995617 4.168138 2.818136 3.703679 1.518977 2.574343 0.000000 3.352407 6.560289 5.405387 4.687214 4.269599 2.614903 1.410774 3.157612 0.000000 3.151993 5.923213 4.909928 3.503956 4.587381 2.558184 3.210045 1.405728 3.189152 0.000000 3.756912 7.062209 5.811776 4.849022 4.999627 3.212834 2.616370 3.144119 1.515037 2.501104 0.000000 3.197895 6.314713 5.066427 3.913177 4.638337 2.975599 3.133040 2.527433 2.623688 1.503832 1.524025 0.000000 4.166962 1.463344 2.389130 2.907238 3.724406 5.071211 6.411091 5.445419 7.483060 6.237223 7.754107 6.771136 0.000000 4.326364 1.463358 2.386014 3.774476 3.151260 5.338966 6.272750 6.288695 7.419980 7.206486 8.052520 7.428260 2.402692 0.000000 3.284185 5.613493 4.829429 4.570460 3.357381 2.492027 1.416292 3.732048 2.426758 4.572089 3.871444 4.539005 6.808002 6.243072 0.000000 3.494048 5.208201 4.738699 3.389204 4.445503 2.524714 3.641202 1.406883 4.370398 2.420663 4.417747 3.807833 5.459657 6.581045 4.524027 0.000000 4.573378 7.656119 6.523835 5.984223 5.246478 3.876431 2.428903 4.514898 1.415137 4.535311 2.467006 3.856874 8.695152 8.362092 2.757666 5.633088 0.000000 4.434100 6.864730 5.977484 4.477655 5.847723 3.838760 4.526431 2.430128 4.409968 1.404477 3.508041 2.515372 6.935256 8.230649 5.848269 2.779110 5.659036 0.000000 4.525736 6.864693 6.055262 5.890263 4.544398 3.804239 2.458472 4.934731 2.825390 5.588685 4.332284 5.338940 8.118740 7.342708 1.393562 5.755556 2.398978 6.830251 0.000000 4.682534 6.260728 5.837821 4.390987 5.735930 3.817987 4.839646 2.438811 5.322852 2.802824 5.052138 4.306204 6.249889 7.689639 5.808532 1.394823 6.566158 2.408696 6.963559 0.000000 5.057671 7.794256 6.807620 6.496074 5.369117 4.347607 2.828727 5.252654 2.456546 5.573509 3.781886 5.063054 8.978896 8.335370 2.400517 6.226791 1.392807 6.749267 1.384445 7.292728 0.000000 5.064808 7.013641 6.380676 4.853749 6.333810 4.331476 5.200390 2.813238 5.339826 2.431959 4.682318 3.802415 6.942471 8.446358 6.373062 2.410722 6.578082 1.393515 7.434120 1.390011 7.522386 0.000000 2.632069 2.160287 1.099266 2.208315 2.221608 4.047601 4.974167 4.846854 5.773102 5.344748 6.045127 5.245079 2.823061 2.654624 5.459568 5.572195 6.843159 6.405104 6.577029 6.594383 7.199245 6.961803 0.000000 2.197733 2.583178 2.219250 1.097220 2.638265 2.548745 4.051306 2.647667 5.072912 3.590038 5.283842 4.375803 2.814847 4.018084 4.748574 2.743262 6.386395 4.377444 6.131163 3.722034 6.837657 4.435076 3.100892 0.000000 2.177750 3.174307 2.228686 1.095045 3.013110 3.121565 4.427252 3.111879 5.071668 3.381359 4.906850 3.708856 3.193684 4.427639 5.396886 3.721597 6.417468 4.160205 6.668924 4.443507 7.109301 4.633324 2.462985 1.779655 0.000000 2.174278 3.175017 2.226667 3.010334 1.095119 3.120418 3.393676 4.504754 4.338468 5.246638 5.173890 5.011960 4.490650 3.416883 3.383192 5.391549 5.091874 6.579557 4.319055 6.692309 5.093634 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5.636129 7.657239 7.028486 5.513626 6.922940 4.722164 5.732806 3.453514 6.331986 3.944578 6.186791 5.461466 7.836714 9.027354 6.495399 2.180787 7.511266 3.439992 7.651728 1.095702 8.110492 2.181973 7.703001 5.011482 5.374947 7.776519 6.953716 4.624079 7.249531 6.019441 5.932579 5.935072 6.926917 8.508640 8.443563 9.557771 9.705506 9.089058 6.383471 2.507422 8.139209 4.346827 8.351609 0.000000 6.163832 8.618603 7.702804 7.640131 6.158446 5.484212 3.951696 6.352047 3.470016 6.629626 4.672061 6.067507 9.985704 8.743748 3.430890 7.267665 2.176727 7.750456 2.184524 8.301482 1.095856 8.520320 8.099791 7.969613 8.322016 5.690339 6.042599 5.830160 4.702486 4.855924 6.821803 6.219210 10.074139 10.464649 10.677926 9.530569 9.176634 7.834273 4.337109 7.364656 2.494878 8.195458 2.530031 9.096211 0.000000 6.136494 8.648663 7.695567 6.161794 7.625078 5.465865 6.297142 3.936413 6.373482 3.456683 5.637130 4.735255 8.777676 10.006713 7.419273 3.437257 7.556386 2.181227 8.453502 2.180911 8.514952 1.096049 8.058996 6.089837 5.672498 8.279010 7.990132 5.866250 6.528256 5.285686 4.726963 5.444757 7.878640 9.181948 9.586220 10.721418 10.457991 10.094548 7.642236 4.344549 7.881680 2.508063 9.350957 2.519439 9.452548 0.000000 0.3270298 0.2267556 0.1580709 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= 260 260 260 261 261 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14565 LenP2D= 46053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.97D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.382711810800 -884.515004548777 -0.132292737977 -884.726404468764 -0.211399919987 -884.726208948682 0.000195520083 -884.731060228791 -0.004851280110 -884.731197657706 -0.000137428915 -884.731233019168 -0.000035361462 -884.731367592780 -0.000134573612 -884.731367856665 -0.000000263884 -884.731368493114 -0.000000636450 -884.731369131025 -0.000000637911 -884.731369154989 -0.000000023963 -884.731369156306 -0.000000001317 -884.731369156435 -0.000000000129 -884.731369156459 -0.000000000024 -884.731369156 15 8.814902677172e+02 -5.653062493112e+03 2.088105014619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.14071204e-01 8.88650544e-02 -1.60489393e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014056763 0.007470686 0.013450451 0.016379482 0.001128039 0.004079248 -0.002570140 0.006104569 0.029251845 0.013417825 0.019917566 -0.031755199 0.002135185 -0.040781958 -0.031008235 -0.026591826 0.009327465 0.008393082 0.006221620 -0.003922190 0.002722710 -0.001012758 -0.003590297 0.001792283 -0.006280647 0.000724916 -0.003125176 -0.002058274 0.002039741 -0.010990702 0.000188629 -0.004230172 -0.005910569 0.003219476 0.005991963 -0.001814989 0.007181584 0.004786966 0.008186324 0.001034722 -0.006067613 0.010829493 0.003224857 0.002955646 0.001656528 0.001887767 -0.005797232 0.002562492 -0.001205097 0.002141107 -0.002865845 -0.002486241 0.000226199 -0.004279705 0.009374519 -0.008809299 0.011101443 0.004991091 0.004341206 0.011723868 -0.014999357 -0.003991309 -0.005945260 -0.003701307 0.013502324 -0.001342568 0.003418864 -0.002450767 -0.008188095 0.001355446 -0.002551270 0.007755142 -0.003281241 0.007284058 -0.002933830 -0.005725607 -0.006985606 -0.001309348 0.002859834 0.006710421 0.007404443 0.006347713 -0.003657233 0.008878130 -0.005294556 -0.003170341 -0.003709948 -0.004793231 0.004929690 0.001231580 -0.003566228 0.004742329 -0.002895558 0.005005367 -0.008238956 0.000930243 -0.006362466 0.003596738 -0.000016272 0.006018104 0.002929584 -0.013228801 0.005092825 -0.002227850 0.003088878 0.004977237 0.001183115 0.003492670 0.006377042 -0.002810852 -0.012976376 -0.005149118 -0.003972984 0.000087992 0.005878272 0.002610215 0.002804165 0.002480757 -0.005421431 0.003832865 -0.003400532 0.002995724 -0.004586427 -0.002894225 0.000630956 -0.006222432 0.001066501 -0.005396692 0.004244388 0.002089541 0.003330273 0.005540976 -0.005613498 -0.004520400 -0.000163810 -0.001181148 0.006992957 0.000227906 0.040781958 0.008592290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.757889859098 -884.757903331439 -0.000013472341 -884.757902501161 0.000000830278 -884.757903646364 -0.000001145203 -884.757903654040 -0.000000007676 -884.757903657034 -0.000000002994 -884.757903657274 -0.000000000239 -884.757903657286 -0.000000000013 -884.757903657300 -0.000000000013 -884.757903657 9 8.800947591010e+02 -5.595311516841e+03 2.060144174758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.989283 -13.984967 -9.930341 -9.925827 -9.911613 -9.911393 -9.910537 -9.909342 -9.909190 -9.908040 -9.903659 -9.903197 -9.899670 -9.899155 -9.898041 -9.898038 -9.897342 -9.897207 -9.895626 -9.895334 -9.895067 -9.882447 -0.861481 -0.827003 -0.780758 -0.767731 -0.717006 -0.711079 -0.677480 -0.667277 -0.652917 -0.637828 -0.635326 -0.601559 -0.592945 -0.572279 -0.546088 -0.541123 -0.530603 -0.504913 -0.497074 -0.483686 -0.450799 -0.445422 -0.439351 -0.433123 -0.414013 -0.409948 -0.399321 -0.398058 -0.397005 -0.384166 -0.378998 -0.374376 -0.369901 -0.362733 -0.348466 -0.346212 -0.343580 -0.336037 -0.334829 -0.328957 -0.324310 -0.321326 -0.315791 -0.310518 -0.300145 -0.296561 -0.285422 -0.284353 -0.278523 -0.276095 -0.271500 -0.219814 -0.214829 -0.210050 -0.203267 -0.170236 -0.156873 -0.039283 -0.033653 -0.025950 -0.023826 0.053624 0.081261 0.088897 0.091370 0.096237 0.101223 0.104591 0.108476 0.112652 0.119909 0.122529 0.125315 0.126576 0.131045 0.133790 0.135518 0.138672 0.141629 0.142032 0.143907 0.154894 0.159281 0.169920 0.173536 0.175199 0.181061 0.190297 0.192355 0.196818 0.201007 0.203216 0.207629 0.207827 0.213430 0.223566 0.225476 0.228890 0.232338 0.235551 0.247411 0.252582 0.261639 0.269492 0.270707 0.275960 0.276838 0.280735 0.289043 0.290322 0.301550 0.307026 0.311602 0.322148 0.326543 0.330819 0.335820 0.337891 0.342438 0.348434 0.352025 0.356684 0.358367 0.367191 0.374001 0.379186 0.383990 0.387019 0.389007 0.389357 0.394047 0.398946 0.404946 0.410687 0.420763 0.421146 0.427715 0.432881 0.436471 0.441432 0.450163 0.454891 0.456718 0.477853 0.492582 0.498094 0.503764 0.507306 0.521959 0.527411 0.534321 0.540913 0.549383 0.552639 0.566250 0.581441 0.583145 0.593904 0.623284 0.625502 0.630295 0.636752 0.646037 0.649177 0.674168 0.675636 0.692642 0.709032 0.726680 0.734823 0.757345 0.762618 0.787448 0.799409 0.821328 0.831075 0.857263 0.877284 0.888488 0.893636 0.917747 0.923478 0.932426 0.935819 0.954168 0.961773 0.967392 0.984515 0.997533 1.009406 1.021694 1.030373 1.043110 1.051216 1.060652 1.068707 1.101160 1.102191 1.120552 1.123926 1.128405 1.136591 1.149455 1.163813 1.176782 1.181262 1.204031 1.211602 1.227549 1.228050 1.248780 1.267570 1.271948 1.280681 1.327413 1.342459 1.366195 1.399062 1.419128 1.482795 1.494039 1.531503 1.571247 1.680845 22.311242 22.407074 22.508446 22.547803 22.577992 22.581629 22.588475 22.593302 22.601881 22.608910 22.635080 22.663616 22.690702 22.695510 22.707961 22.715212 22.727500 22.748178 22.803541 22.814389 31.538610 31.569718 22.049637 22.048023 15.956453 15.958346 15.957010 15.956979 15.955209 15.957538 15.957621 15.954215 15.954090 15.953369 15.955581 15.955814 15.955472 15.955639 15.954420 15.954499 15.954568 15.954239 15.956898 15.955548 1.626612 1.771407 1.472030 1.489923 1.480870 1.465219 1.592140 1.617826 1.647969 1.403375 1.601652 1.462950 1.561333 1.486130 1.583001 1.342316 1.486253 1.378773 1.492948 1.280089 1.153208 1.064306 1.091510 1.139590 1.274665 1.254325 1.184255 1.295944 1.237831 1.052770 1.229146 1.228880 1.266103 1.247052 1.193187 1.067784 1.165451 1.277846 1.257794 1.153671 1.272538 1.169216 1.309187 1.074270 1.226292 1.424492 1.411930 1.328721 1.426866 1.411734 1.512935 1.208973 1.170459 1.213424 1.242591 1.626693 1.727754 1.469623 1.358626 1.423001 1.464165 1.375081 1.346084 1.409540 1.364300 1.305220 1.393662 1.447347 1.239376 1.226663 1.275469 1.181502 1.278723 1.245680 1.341064 1.251687 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15959 0.83058 0.84300 0.80763 0.92360 0.88792 1.14487 0.12182 0.09795 0.30202 1.15942 0.83088 0.83543 0.73820 0.91751 0.89250 1.19804 0.09135 0.04539 0.40089 1.17440 0.81405 0.73537 0.55986 0.82383 0.85789 0.89506 0.01019 0.04134 0.17200 1.17438 0.81410 0.73665 0.65294 0.77426 0.89931 0.94050 0.07449 0.15250 0.21326 1.17438 0.81410 0.73701 0.65174 0.82176 0.84807 0.94356 0.09114 0.12657 0.22113 1.17434 0.81378 0.72190 0.78218 0.84802 0.88889 0.86890 0.08668 0.12304 0.16818 1.17439 0.81377 0.75121 0.43770 0.85682 0.86405 0.85936 -0.09944 -0.00940 -0.03600 1.17437 0.81379 0.75280 0.41513 0.79956 0.88454 0.90670 0.12171 -0.12606 -0.16508 1.17443 0.81380 0.75465 0.45285 0.85820 0.86653 0.84061 -0.05462 -0.00333 0.02561 1.17441 0.81379 0.75606 0.41616 0.77948 0.91065 0.88828 0.13220 -0.10635 -0.12756 1.17427 0.81414 0.72318 0.65719 0.89378 0.88163 0.89376 0.18358 0.14729 0.17949 1.17421 0.81409 0.71620 0.72678 0.91756 0.89347 0.88044 0.17098 0.16990 0.15077 1.17429 0.81432 0.73371 0.69069 0.86476 0.87913 0.93131 0.15711 0.16513 0.21431 1.17429 0.81432 0.73374 0.69031 0.93219 0.81512 0.92781 0.21605 0.10804 0.21230 1.17439 0.81399 0.75424 0.54108 0.87320 0.87436 0.86474 0.21773 0.11549 0.21235 1.17439 0.81400 0.75255 0.55338 0.79134 0.91099 0.91198 0.26171 0.11196 0.19115 1.17438 0.81400 0.75078 0.55484 0.87063 0.87724 0.86823 0.18985 0.06263 0.19713 1.17439 0.81401 0.75160 0.55588 0.79335 0.90941 0.91139 0.25492 0.08422 0.19341 1.17440 0.81414 0.75256 0.53334 0.86060 0.88555 0.86496 0.06964 0.15701 0.14950 1.17440 0.81415 0.75301 0.53280 0.78798 0.90903 0.91099 0.20011 0.05843 0.10829 1.17441 0.81413 0.75393 0.53942 0.86924 0.88506 0.85200 0.14539 0.14667 0.07771 1.17442 0.81414 0.75458 0.53400 0.78412 0.92426 0.89537 0.21036 0.14844 0.00052 0.51379 0.26059 0.50945 0.29151 0.51815 0.24634 0.51821 0.24479 0.51033 0.29443 0.51538 0.28884 0.51332 0.26498 0.51080 0.25627 0.51520 0.28717 0.50328 0.22623 0.51481 0.24584 0.50875 0.30182 0.51288 0.26627 0.51290 0.26627 0.50869 0.30174 0.51485 0.24663 0.51760 0.25030 0.51694 0.24711 0.51705 0.25246 0.51695 0.24860 0.51647 0.25650 0.51636 0.25849 0.51648 0.25754 0.51634 0.26022 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.118972 -0.109607 -0.083994 -0.432380 -0.429464 -0.475921 0.387554 0.422540 0.271267 0.362886 -0.548302 -0.614398 -0.624745 -0.624173 -0.441566 -0.473444 -0.359702 -0.442578 -0.261689 -0.249198 -0.257968 -0.240205 0.225620 0.199040 0.235508 0.236999 0.195241 0.195775 0.221696 0.232935 0.197631 0.270493 0.239347 0.189431 0.220842 0.220836 0.189568 0.238521 0.232105 0.235945 0.230492 0.234444 0.227029 0.225154 0.225972 0.223433 0.00000 4.75227706e-01 -1.63477763e-01 -2.34000409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2079 -0.4155 -0.5948 1.4091 -122.6734 -124.3197 -127.4568 -0.9310 3.3083 -0.9746 2.1432 0.4969 -2.6401 -0.9310 3.3083 -0.9746 2.2175 3.4895 -0.2564 -31.9591 -25.7390 -33.1726 -16.4469 3.4177 14.2619 8.6958 -5052.0649 -3483.5863 -950.9444 247.6248 132.1694 183.7397 -45.2527 99.7863 -19.9602 -1420.2489 -1071.7581 -723.8749 -12.1360 23.4015 75.7053 0 -884.7579037 3.776E-9 2.116E-5 1.5934073,0.3694685,-1.9628757,-0.6921943,2.459639,-0.7246204 C01 [X(C20H24N2)] 0.4752277 -0.1634778 -0.2340004 @ 0.000022244 -0.000025319 0.000057104 0.000005133 0.000037501 -0.000032286 -0.000026978 0.000016430 0.000073694 0.000058007 -0.000040398 -0.000020327 -0.000038241 -0.000004021 -0.000039077 -0.000001629 0.000095498 -0.000016210 0.000006886 -0.000044252 -0.000012986 0.000004428 -0.000057139 0.000028346 0.000004717 0.000027376 0.000020049 -0.000009627 -0.000009416 -0.000054840 -0.000003972 -0.000010103 -0.000007977 0.000013518 0.000050025 -0.000019987 0.000010056 0.000037834 0.000032241 0.000016135 -0.000031657 0.000026768 -0.000016558 -0.000015513 0.000006331 0.000002512 0.000006187 0.000008498 -0.000002768 -0.000007054 0.000029785 0.000003623 0.000011102 0.000024271 0.000002003 0.000010481 0.000010468 -0.000007795 0.000010001 -0.000017415 -0.000006192 0.000003758 -0.000015154 -0.000001706 -0.000009797 -0.000000692 0.000012890 -0.000007918 -0.000043452 -0.000004731 0.000005689 -0.000001903 -0.000014114 -0.000017187 -0.000003460 0.000008663 0.000023165 0.000004326 0.000011912 0.000007171 0.000027657 -0.000000794 -0.000006420 -0.000008989 0.000014699 -0.000003632 -0.000010648 -0.000014042 -0.000018417 -0.000013052 -0.000008652 -0.000008302 0.000019383 -0.000005020 -0.000025438 0.000011198 -0.000005284 -0.000020381 -0.000009618 -0.000003025 -0.000005372 0.000000426 -0.000007976 -0.000010712 -0.000012476 -0.000012057 0.000001413 -0.000005142 -0.000006793 0.000002548 -0.000001581 -0.000003870 0.000008563 -0.000003168 0.000002426 0.000010953 -0.000001089 -0.000003378 -0.000000897 -0.000013335 -0.000002649 0.000007009 0.000001851 -0.000000038 -0.000007474 -0.000007518 0.000006007 0.000001781 -0.000004483 -0.000002153 0.000005581 -0.000008544 -0.000000829 0.000006781 0.000007834 0.000005018 -0.000000029 -0.000004823 268.2273999999999 AuxInfo=1/0/N:13,14,21,22,19,20,17,18,15,16,11,12,4,5,9,10,3,7,8,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s2;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000052680 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:13,14,21,22,19,20,17,18,15,16,11,12,4,5,9,10,3,7,8,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s2;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15426.inp" -scrdir="/scratch/" chk=000052680-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 000052680 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000343 0.000082 0.040786 0.014386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.872663e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1770.3146669337 268 624 268 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 268.2273999999999 AuxInfo=1/0/N:13,14,21,22,19,20,17,18,15,16,11,12,4,5,9,10,3,7,8,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s2;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.407122 0.000000 2.146714 1.470522 0.000000 1.513154 2.578517 1.563674 0.000000 1.513063 2.578826 1.564093 2.149498 0.000000 1.494840 4.491544 3.474146 2.569879 2.578726 0.000000 2.488883 5.459093 4.415943 3.887985 3.098946 1.537671 0.000000 2.479688 5.445199 4.400606 3.078193 3.883734 1.529991 2.587030 0.000000 3.302384 6.495438 5.278914 4.767608 4.003269 2.634469 1.428702 3.188507 0.000000 3.082846 6.234710 4.998120 3.717071 4.569600 2.574289 3.239624 1.424904 3.226432 0.000000 3.643939 6.997993 5.630181 4.932074 4.659370 3.235512 2.649502 3.194083 1.534371 2.546756 0.000000 3.052547 6.314909 4.913011 3.993796 4.343921 2.974946 3.164054 2.547970 2.658151 1.517525 1.548035 0.000000 4.348892 1.478141 2.443226 3.111026 3.867927 5.443431 6.611105 6.096146 7.609957 6.791227 7.915134 6.998862 0.000000 4.351517 1.478120 2.443653 3.868507 3.115015 5.452289 6.121031 6.604016 7.093002 7.363806 7.726953 7.235025 2.452770 0.000000 3.394722 5.681451 4.920832 4.666934 3.466839 2.511576 1.422117 3.722139 2.452602 4.590156 3.912838 4.581301 6.971842 6.125986 0.000000 3.554155 5.942310 5.162989 3.730777 4.830113 2.541760 3.636982 1.414244 4.392269 2.452687 4.475323 3.842828 6.418936 7.211469 4.471033 0.000000 4.546507 7.504670 6.359063 6.048810 4.944953 3.901400 2.445474 4.546190 1.423095 4.578466 2.496554 3.908443 8.729179 7.899764 2.781588 5.646409 0.000000 4.385430 7.308897 6.138575 4.735114 5.895156 3.860798 4.556569 2.445863 4.454061 1.415543 3.572514 2.555237 7.665057 8.536613 5.853569 2.805160 5.706855 0.000000 4.629968 6.827321 6.078860 5.980088 4.544214 3.840408 2.481475 4.945056 2.864965 5.627294 4.391450 5.408161 8.188748 7.062431 1.408988 5.716060 2.433131 6.854286 0.000000 4.741901 7.075296 6.286763 4.763400 6.109989 3.854109 4.854875 2.463892 5.362803 2.848900 5.132039 4.365889 7.353229 8.417066 5.767148 1.413679 6.594874 2.442834 6.930300 0.000000 5.104205 7.666470 6.719200 6.576235 5.189356 4.388538 2.855946 5.282275 2.484075 5.621193 3.828883 5.130882 9.000841 7.903117 2.430505 6.221581 1.408542 6.790422 1.412553 7.295561 0.000000 5.077818 7.689197 6.710405 5.189743 6.561488 4.369859 5.231122 2.840392 5.389111 2.467621 4.762822 3.860706 7.927188 9.016447 6.360231 2.440070 6.622391 1.414394 7.432973 1.412118 7.548138 0.000000 2.703177 2.160206 1.118060 2.227411 2.228154 4.176029 4.999318 4.980751 5.617886 5.296245 5.758365 4.962612 2.771629 2.769870 5.636475 5.877331 6.669044 6.394833 6.695202 6.895238 7.157308 7.119753 0.000000 2.201389 2.653519 2.211782 1.113231 2.713047 2.716989 4.154286 3.137366 5.240402 4.084090 5.554424 4.683416 3.067624 4.052180 4.739694 3.373504 6.506292 4.978447 6.121646 4.435460 6.894530 5.136721 3.105415 0.000000 2.210920 3.312979 2.308684 1.102483 3.089285 3.194886 4.535439 3.232285 5.198651 3.519180 5.035515 3.822872 3.441099 4.620925 5.508353 3.850445 6.550856 4.309976 6.804442 4.602997 7.255846 4.799389 2.536457 1.816685 0.000000 2.210870 3.314095 2.310457 3.090014 1.102140 3.206661 3.259134 4.533400 3.864334 5.011909 4.543053 4.458708 4.623077 3.445616 3.567836 5.637559 4.585379 6.387964 4.363430 6.897390 4.818182 7.217290 2.539890 3.786137 3.875716 0.000000 2.202682 2.646933 2.207266 2.710436 1.112817 2.731925 3.161291 4.158906 4.316621 5.105747 5.238221 5.082919 4.043975 3.067359 3.094397 4.885569 5.130627 6.415085 4.184849 6.252460 5.097912 6.911524 3.102061 2.844728 3.783657 1.816565 0.000000 2.134057 4.281331 3.603759 2.779648 2.787454 1.120479 2.138324 2.138254 3.477218 3.456337 4.279994 4.069249 5.243858 5.253511 2.500152 2.546594 4.571092 4.583010 3.904858 3.959634 4.761534 4.793506 4.518977 2.494514 3.583159 3.592591 2.509210 0.000000 4.228463 7.416053 6.005818 5.525410 5.039749 4.104177 3.405294 4.215875 2.145893 3.479158 1.108471 2.164772 8.355408 7.999315 4.540698 5.540689 2.643730 4.427696 4.805695 6.181400 4.019173 5.712061 5.957361 6.280828 5.594015 4.695174 5.719014 5.164607 0.000000 4.543566 7.943280 6.605875 5.763236 5.644371 3.877764 3.266439 3.518956 2.146260 2.763673 1.110575 2.169012 8.821220 8.736136 4.428814 4.587174 2.800720 3.428682 4.788565 5.017867 4.116593 4.529660 6.786657 6.272969 5.809795 5.595053 6.133370 4.831029 1.770226 0.000000 4.015661 7.114359 5.688743 4.779536 5.279189 4.057956 4.241450 3.452424 3.559551 2.157571 2.164015 1.106585 7.670884 8.037537 5.650225 4.608424 4.647817 2.634311 6.392085 4.855760 5.965958 4.046059 5.574871 5.520880 4.397672 5.329820 6.097113 5.137830 2.413065 2.492787 0.000000 2.338315 5.409096 3.964823 3.247589 3.501485 2.788516 3.144843 2.788416 2.893114 2.152133 2.172268 1.105092 6.107135 6.266627 4.496327 4.143961 4.153574 3.314753 5.400578 4.858964 5.256556 4.525243 3.907856 4.109890 3.113739 3.576363 4.379904 3.874392 2.524142 3.079170 1.797001 0.000000 4.166556 2.123400 2.674946 2.732174 4.069544 5.121597 6.452325 5.525369 7.456253 6.214525 7.653668 6.615043 1.104238 3.405267 6.938862 5.693374 8.677877 6.945723 8.245276 6.502099 9.040403 7.084083 3.104157 2.504865 2.868543 4.963354 4.274754 4.916858 8.194341 8.475139 7.254196 5.827508 0.000000 4.783677 2.179167 2.789979 3.585858 4.313623 6.045545 7.163888 6.645592 8.014036 7.143476 8.173037 7.185779 1.120057 2.790677 7.635904 7.096822 9.129700 7.986814 8.807278 7.959725 9.498702 8.369139 2.652504 3.819998 3.679749 4.890732 4.706125 6.018416 8.494941 9.121179 7.736692 6.223732 1.799386 0.000000 5.274957 2.121152 3.394289 4.073421 4.676144 6.252696 7.398759 6.942721 8.486125 7.744743 8.893253 8.025716 1.104843 2.688160 7.604843 7.130501 9.559816 8.598796 8.797753 8.066148 9.715324 8.753242 3.790507 3.825977 4.464249 5.426219 4.643179 5.897497 9.361230 9.784965 8.732033 7.156813 1.787473 1.800491 0.000000 5.277760 2.121019 3.394582 4.676713 4.077411 6.261482 6.966492 7.392691 8.027809 8.251055 8.727252 8.232508 2.686874 1.104788 6.840981 7.851194 8.811712 9.383053 7.764220 9.045567 8.711722 9.749421 3.788591 4.651825 5.424151 4.468504 3.825959 5.907437 9.046031 9.709307 9.055430 7.293388 3.680565 3.122733 2.447085 0.000000 4.785109 2.179428 2.789669 4.312266 3.589896 6.053071 6.672677 7.152311 7.479615 7.734033 7.973448 7.434121 2.791981 1.120142 6.801050 7.879525 8.266893 8.894340 7.673745 9.031521 8.369082 9.490748 2.649651 4.712059 4.885407 3.686140 3.820440 6.026638 8.112367 9.030232 8.129589 6.392245 3.809785 2.665108 3.126458 1.800264 0.000000 4.172031 2.123318 2.676504 4.072800 2.738201 5.138143 5.556563 6.454390 6.518941 7.253273 7.315557 7.040766 3.405174 1.104244 5.388857 7.144665 7.178323 8.521125 6.193418 8.438877 7.052032 9.056676 3.102932 4.285357 4.964014 2.873386 2.508956 4.934429 7.557935 8.322699 7.910581 6.113855 4.230393 3.809180 3.680860 1.787733 1.799342 0.000000 3.490227 5.205238 4.701761 4.494936 3.376692 2.652830 2.170585 3.923055 3.440803 5.033265 4.809812 5.242404 6.482227 5.660065 1.097196 4.416410 3.878760 6.255808 2.166650 5.780053 3.422883 6.579783 5.573137 4.345477 5.444512 3.709045 2.693285 2.171792 5.499986 5.337043 6.343107 5.063988 6.458630 7.261945 6.992717 6.241613 6.471275 4.948922 0.000000 3.781478 5.697173 5.155376 3.852393 4.806207 2.723672 3.813172 2.171297 4.830961 3.443423 5.208910 4.717149 6.210292 6.932570 4.320297 1.097308 5.989306 3.902461 5.597619 2.176734 6.330042 3.434036 6.023815 3.223536 4.196311 5.699439 4.620389 2.251516 6.268512 5.380158 5.576106 4.883056 5.519270 7.024014 6.785115 7.451868 7.722600 6.843280 4.010536 0.000000 5.343526 8.372891 7.150667 6.834259 5.800532 4.795436 3.435243 5.253727 2.169875 5.016426 2.627845 4.156701 9.559617 8.748511 3.879567 6.388130 1.097990 6.010930 3.425566 7.193865 2.167147 7.029940 7.334214 7.378397 7.221376 5.347320 6.100550 5.561452 2.423665 2.728094 4.667316 4.511121 9.503192 9.876354 10.437188 9.702329 9.021080 8.044483 4.976727 6.848063 0.000000 5.106472 8.047162 6.800733 5.478178 6.593681 4.741073 5.289222 3.437340 4.931345 2.170249 3.766757 2.752408 8.358994 9.234858 6.641708 3.902382 6.090973 1.097224 7.539241 3.436272 7.298404 2.177667 6.901421 5.856193 4.930288 6.970446 7.222948 5.563547 4.419040 3.520796 2.369914 3.582233 7.661264 8.561038 9.339540 10.129832 9.487325 9.235234 7.146949 4.999679 6.210049 0.000000 5.451815 7.246084 6.682932 6.705270 5.165865 4.689215 3.468501 5.844045 3.960381 6.637392 5.486482 6.483554 8.643978 7.344254 2.178136 6.479542 3.433118 7.848676 1.095510 7.718378 2.185519 8.334853 7.358752 6.744542 7.607950 4.991372 4.619412 4.547907 5.877128 5.855105 7.480292 6.435949 8.767578 9.319281 9.143377 7.930450 8.015884 6.405236 2.496390 6.210190 4.339151 8.575322 0.000000 5.636129 7.657239 7.028486 5.513626 6.922941 4.722164 5.732807 3.453515 6.331987 3.944577 6.186791 5.461467 7.836715 9.027354 6.495399 2.180788 7.511267 3.439993 7.651728 1.095703 8.110493 2.181973 7.703001 5.011482 5.374948 7.776519 6.953717 4.624080 7.249531 6.019442 5.932580 5.935073 6.926917 8.508640 8.443562 9.557771 9.705506 9.089058 6.383471 2.507423 8.139209 4.346826 8.351610 0.000000 6.163832 8.618604 7.702803 7.640130 6.158445 5.484212 3.951695 6.352046 3.470016 6.629626 4.672061 6.067507 9.985704 8.743747 3.430890 7.267664 2.176727 7.750457 2.184524 8.301483 1.095855 8.520320 8.099791 7.969613 8.322015 5.690338 6.042599 5.830160 4.702485 4.855925 6.821803 6.219209 10.074139 10.464649 10.677926 9.530568 9.176633 7.834273 4.337110 7.364655 2.494877 8.195457 2.530031 9.096212 0.000000 6.136494 8.648663 7.695566 6.161794 7.625077 5.465865 6.297142 3.936413 6.373482 3.456682 5.637129 4.735255 8.777676 10.006713 7.419273 3.437257 7.556386 2.181227 8.453501 2.180910 8.514952 1.096048 8.058995 6.089837 5.672498 8.279010 7.990131 5.866250 6.528256 5.285686 4.726963 5.444757 7.878639 9.181948 9.586220 10.721418 10.457991 10.094547 7.642236 4.344549 7.881681 2.508062 9.350957 2.519439 9.452548 0.000000 C20H24N2 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 0 268.2273999999999 AuxInfo=1/0/N:13,14,21,22,19,20,17,18,15,16,11,12,4,5,9,10,3,7,8,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s2;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3270298 0.2267556 0.1580709 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= 16290 NPrTT= 82344 LenC2= 14565 LenP2D= 46053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.97D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.439620566202 -884.560086482141 -0.120465915938 -884.753480527407 -0.193394045266 -884.752608543850 0.000871983557 -884.757406144263 -0.004797600413 -884.757809516442 -0.000403372179 -884.757843117439 -0.000033600997 -884.757912944638 -0.000069827199 -884.757913547470 -0.000000602832 -884.757913640185 -0.000000092716 -884.757914273873 -0.000000633688 -884.757914299620 -0.000000025747 -884.757914301521 -0.000000001901 -884.757914301737 -0.000000000216 -884.757914301783 -0.000000000046 -884.757914301744 0.000000000039 -884.757914302 16 8.800946745843e+02 -5.595311645348e+03 2.060144389528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420942. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.89D+02 6.95D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 5.71D+01 1.42D+00. 138 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.61D-01 4.86D-02. 138 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 5.35D-05 6.57D-04. 74 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.44D-08 8.42D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.26D-12 8.44D-08. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.38D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 632 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.149 4.778 256.003 -22.306 -1.307 190.490 333.739 15.478 437.719 -72.819 -6.557 394.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5464.800S 2017-05-18T09:43:23.000+02:00 -13.98928 -13.98499 -9.93035 -9.92582 -9.91161 -9.91139 -9.91053 -9.90934 -9.90919 -9.90803 -9.90366 -9.90320 -9.89967 -9.89915 -9.89804 -9.89804 -9.89735 -9.89720 -9.89563 -9.89533 -9.89505 -9.88244 -0.86148 -0.82700 -0.78076 -0.76775 -0.71701 -0.71108 -0.67747 -0.66727 -0.65291 -0.63783 -0.63532 -0.60156 -0.59294 -0.57228 -0.54609 -0.54112 -0.53060 -0.50492 -0.49707 -0.48368 -0.45081 -0.44544 -0.43935 -0.43312 -0.41401 -0.40995 -0.39932 -0.39806 -0.39700 -0.38417 -0.37900 -0.37437 -0.36990 -0.36272 -0.34847 -0.34621 -0.34358 -0.33604 -0.33482 -0.32895 -0.32430 -0.32132 -0.31579 -0.31051 -0.30014 -0.29656 -0.28542 -0.28435 -0.27852 -0.27609 -0.27150 -0.21981 -0.21483 -0.21005 -0.20327 -0.17024 -0.15687 -0.03929 -0.03364 -0.02594 -0.02383 0.05362 0.08126 0.08890 0.09137 0.09624 0.10122 0.10459 0.10847 0.11267 0.11991 0.12253 0.12531 0.12658 0.13105 0.13379 0.13552 0.13867 0.14163 0.14204 0.14391 0.15490 0.15929 0.16993 0.17354 0.17521 0.18106 0.19029 0.19236 0.19682 0.20101 0.20323 0.20762 0.20782 0.21343 0.22357 0.22548 0.22888 0.23233 0.23555 0.24741 0.25257 0.26167 0.26953 0.27077 0.27595 0.27685 0.28075 0.28904 0.29035 0.30157 0.30705 0.31165 0.32218 0.32655 0.33083 0.33584 0.33790 0.34245 0.34843 0.35203 0.35669 0.35837 0.36720 0.37399 0.37919 0.38399 0.38699 0.38900 0.38933 0.39406 0.39893 0.40495 0.41070 0.42077 0.42114 0.42770 0.43289 0.43648 0.44143 0.45016 0.45491 0.45669 0.47784 0.49259 0.49808 0.50377 0.50731 0.52194 0.52739 0.53427 0.54089 0.54938 0.55263 0.56619 0.58146 0.58312 0.59391 0.62328 0.62550 0.63029 0.63676 0.64602 0.64919 0.67415 0.67562 0.69266 0.70907 0.72668 0.73483 0.75734 0.76261 0.78743 0.79939 0.82130 0.83108 0.85727 0.87728 0.88852 0.89366 0.91775 0.92349 0.93244 0.93582 0.95418 0.96181 0.96739 0.98452 0.99751 1.00941 1.02169 1.03037 1.04315 1.05122 1.06066 1.06873 1.10116 1.10220 1.12057 1.12395 1.12844 1.13660 1.14946 1.16381 1.17679 1.18126 1.20404 1.21160 1.22756 1.22806 1.24878 1.26753 1.27193 1.28068 1.32745 1.34249 1.36620 1.39907 1.41911 1.48280 1.49403 1.53150 1.57125 1.68087 22.31124 22.40707 22.50845 22.54781 22.57800 22.58163 22.58848 22.59330 22.60188 22.60892 22.63509 22.66362 22.69070 22.69551 22.70797 22.71521 22.72750 22.74818 22.80354 22.81439 31.53862 31.56970 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.119015 -0.109584 -0.083794 -0.432556 -0.429553 -0.476207 0.387513 0.422477 0.271615 0.362813 -0.548443 -0.614430 -0.624750 -0.624205 -0.441752 -0.473435 -0.359674 -0.442382 -0.261653 -0.249204 -0.257959 -0.240201 0.225555 0.199086 0.235569 0.237004 0.195292 0.195862 0.221746 0.232949 0.197648 0.270511 0.239343 0.189422 0.220829 0.220840 0.189561 0.238533 0.232136 0.235931 0.230519 0.234412 0.227041 0.225146 0.225993 0.223447 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 N N C C C C C C C C C C C C C C C C C C C C -0.119015 -0.109584 0.141762 0.002099 0.002743 -0.280345 0.387513 0.422477 0.271615 0.362813 -0.093748 -0.146270 0.024845 0.024730 -0.209615 -0.237504 -0.129154 -0.207970 -0.034612 -0.024058 -0.031966 -0.016754 0.00000 5.08640931e-01 4.09671478e-02 2.16294160e-01 2.18149303e+02 4.77759448e+00 2.56003066e+02 -2.23058446e+01 -1.30659687e+00 1.90490246e+02 -7.6803 -0.0005 0.0002 0.0004 3.8817 5.8013 29.0704 36.0448 44.4083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8518 35.8818 44.3146 55.3121 82.4954 103.7551 108.5944 154.8942 172.9303 187.2632 210.1937 237.1578 249.2118 262.8899 278.4316 281.9137 313.1070 334.2187 338.0935 357.3404 367.9581 431.3993 454.2918 462.1941 469.1654 479.7704 517.4302 534.2492 547.3231 589.4480 628.2226 630.1433 661.6095 708.8508 722.8321 740.6720 746.6677 762.3656 771.7337 806.1716 849.3819 856.0457 872.8320 877.7934 886.6220 888.9916 919.4870 941.4149 946.3675 953.4764 976.1629 985.0053 985.3891 1005.3855 1033.1167 1036.0807 1041.7356 1053.3286 1059.7793 1067.7422 1088.0331 1091.3562 1102.2914 1104.9983 1113.2244 1127.4207 1147.2790 1169.1851 1171.2839 1173.6787 1181.4183 1184.2094 1194.3976 1204.7631 1211.6145 1225.5965 1229.1963 1248.1181 1254.2353 1259.8267 1266.7162 1282.8645 1293.4430 1328.3183 1336.1933 1346.7966 1350.3534 1361.1658 1381.9524 1394.8641 1416.9287 1431.4564 1441.7876 1443.0710 1445.4365 1455.3014 1458.2313 1460.9066 1471.4410 1474.0992 1477.4628 1485.2101 1485.8855 1487.9353 1585.5166 1593.0487 1607.8684 1612.9106 2838.7123 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