Gaussian 09 GINC-KIMIK2132 CBGUSER 000095000 EM64L-G09RevD.01 21-Jun-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 292.24879999999985 0 1 AuxInfo=1/0/N:11,23,24,10,19,21,20,22,7,8,15,17,16,18,5,6,4,14,3,12,13,9,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.2,20.3,21.3,23.1/rA:50NN1CCCCCCCCCC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s1;s5;s6;s4;s7s8;s3;s9;s9;s2s9;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12142.inp" -scrdir="/scratch/" chk=000095000.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 000095000 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 5 6 14 4 11 25 9 26 27 7 28 29 8 30 31 10 32 33 10 34 35 12 13 14 36 37 38 39 40 15 17 16 18 19 41 20 42 21 43 22 44 23 45 24 46 23 47 24 48 49 50 1.4626 1.4697 1.4697 1.1612 1.5519 1.5317 1.0971 1.5785 1.0928 1.0963 1.5294 1.0949 1.0944 1.5294 1.0967 1.0946 1.5245 1.096 1.0975 1.5244 1.0974 1.096 1.5556 1.548 1.4935 1.0955 1.0969 1.0937 1.0936 1.0996 1.3641 1.364 1.3675 1.3675 1.3948 1.0848 1.3948 1.0826 1.3949 1.0811 1.3949 1.0844 1.3948 1.0861 1.3946 1.0862 1.3949 1.0862 1.395 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A91 A92 A93 3 3 5 1 1 1 4 4 11 3 3 3 9 9 26 1 1 1 7 7 28 1 1 1 8 8 30 5 5 5 10 10 32 6 6 6 10 10 34 4 4 4 12 12 13 7 7 7 8 8 36 3 3 3 38 38 39 9 9 15 9 9 16 12 12 19 13 13 20 12 12 21 13 13 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 6 6 4 11 25 11 25 25 9 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 10 32 33 32 33 33 10 34 35 34 35 35 12 13 14 13 14 14 8 36 37 36 37 37 38 39 40 39 40 40 15 17 17 16 18 18 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 23 47 47 24 48 48 21 49 49 22 50 50 110.4686 110.4802 111.1879 112.3771 108.887 108.3881 109.9652 109.7725 107.3062 117.985 109.3465 107.6547 108.64 105.2793 107.4176 111.149 112.9016 112.0595 105.9963 106.4125 107.9228 111.1573 109.9934 112.9265 108.2169 106.8058 107.5435 111.3376 109.8577 109.5493 109.6455 109.4467 106.8996 111.3227 109.5285 109.8129 109.4445 109.7231 106.9056 112.7696 108.1535 107.4826 109.5308 105.3813 113.5913 110.4577 110.0846 109.5199 110.0897 109.5188 107.1056 114.3523 111.2189 109.7459 111.8442 105.9633 102.9363 117.6685 117.6783 124.6532 117.9467 117.9531 124.1002 117.6808 123.2933 119.0256 117.9527 124.9706 117.0767 117.6646 126.0868 116.2458 117.9415 123.2364 118.819 119.9972 120.0162 119.9866 120.0009 120.0467 119.9524 120.0072 120.0609 119.9317 119.9987 120.0081 119.9931 119.997 120.003 119.9999 120.0061 120.0008 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A94 A95 2 2 14 14 9 9 5 5 -1 -2 180.1227 estimate D2E/DX2|estimate D2E/DX2 178.8902 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 1 1 1 11 11 11 25 25 25 1 1 1 4 4 4 25 25 25 3 3 3 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 4 4 13 13 14 14 4 4 12 12 14 14 9 9 17 17 9 9 15 15 9 9 18 18 9 9 16 16 12 12 41 41 13 13 42 42 12 12 43 43 13 13 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 11 25 4 11 25 7 28 29 7 28 29 8 30 31 8 30 31 9 26 27 9 26 27 9 26 27 38 39 40 38 39 40 38 39 40 12 13 14 12 13 14 12 13 14 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 8 36 37 8 36 37 8 36 37 7 36 37 7 36 37 7 36 37 15 17 15 17 15 17 16 18 16 18 16 18 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 50 -58.6286 63.4526 179.8793 64.8223 -173.0965 -56.6697 -178.0112 63.0297 -59.0871 58.9487 -60.0105 177.8728 178.0038 58.1676 -61.9756 -58.9627 -178.7989 61.0579 179.0147 -56.223 60.1797 57.5475 -177.6902 -61.2876 -60.2872 64.4751 -179.1223 -81.1978 150.9333 37.6974 42.3327 -85.5362 161.2279 161.685 33.8161 -79.4198 -174.4459 64.2764 -58.7374 60.4437 -60.834 176.1522 -54.3675 -175.6452 61.341 -55.7954 -177.4531 65.4033 67.2266 -54.4311 -171.5747 -178.0542 60.2881 -56.8556 55.8125 -65.3597 177.5277 176.6992 55.527 -61.5855 -67.7766 171.0512 53.9387 52.3143 174.1007 -68.3895 174.0953 -64.1183 53.3914 -68.9443 52.8421 170.3519 -52.3147 -174.0981 68.3897 68.9065 -52.8768 -170.389 -174.0821 64.1345 -53.3776 176.9619 -3.064 -62.5463 117.4278 60.0013 -120.0246 -119.2174 60.7616 117.5202 -62.5008 0.0032 179.9822 179.9904 0.1975 0.0183 -179.7747 -179.9857 -0.6209 -0.0136 179.3512 179.9932 0.0023 0.0156 -179.9752 -179.9851 0.6589 -0.0075 -179.3635 -0.0153 -179.9374 179.7868 -0.1353 -0.0199 179.9965 179.9717 -0.012 0.0059 179.8547 -179.4218 0.427 0.0037 -179.8597 179.3889 -0.4745 0.0088 -179.9401 179.9309 -0.018 0.0169 179.9777 -179.9995 -0.0386 -0.0039 179.9449 -179.853 0.0959 -0.0086 -179.9695 179.8548 -0.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 17133 LenP2D= 53739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.85D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00132 0.00320 0.00449 0.00639 0.00654 0.00680 0.00863 0.01001 0.01462 0.01526 0.01881 0.02151 0.02156 0.02156 0.02156 0.02157 0.02160 0.02167 0.02168 0.02234 0.02240 0.02281 0.02293 0.02333 0.02374 0.02384 0.02393 0.02409 0.02985 0.03359 0.03950 0.04105 0.04424 0.04548 0.04715 0.04774 0.04960 0.05103 0.05320 0.05565 0.05668 0.05713 0.05986 0.06064 0.06188 0.06251 0.06755 0.07958 0.07962 0.07999 0.08098 0.08283 0.08595 0.08921 0.08968 0.09096 0.09304 0.09703 0.11984 0.12338 0.12463 0.15316 0.15347 0.15911 0.15956 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16006 0.16031 0.16056 0.16144 0.16364 0.17898 0.18566 0.19299 0.20239 0.21371 0.21508 0.21984 0.21999 0.22008 0.22018 0.23608 0.23680 0.25119 0.25813 0.26180 0.27057 0.28178 0.28281 0.28977 0.29180 0.29431 0.29677 0.32607 0.33454 0.33507 0.33730 0.33952 0.33962 0.34001 0.34048 0.34065 0.34133 0.34141 0.34188 0.34233 0.34269 0.34332 0.34371 0.34406 0.34472 0.34610 0.35017 0.35254 0.35260 0.35263 0.35268 0.35269 0.35278 0.35406 0.35466 0.35667 0.36236 0.38107 0.40693 0.42538 0.42548 0.43658 0.44453 0.46227 0.46431 0.46504 0.46793 0.50258 0.50604 0.51507 0.52245 1.24161 RFO step: Lambda=-4.78718244D-08. 1 2 0.00143113 0.00000076 0.00000036 0.00000002 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 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0.00004 -0.00002 -0.00010 0.00004 -0.00002 -0.00011 0.00003 -0.00004 -0.00006 0.00008 0.00002 0.00013 0.00000 0.00003 0.00007 -0.00005 -0.00002 0.00016 0.00003 0.00006 -0.00107 -0.00107 -0.00122 -0.00121 -0.00112 -0.00111 0.00109 0.00098 0.00118 0.00108 0.00090 0.00080 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00035 -0.00043 -0.00025 -0.00033 0.00034 0.00044 0.00024 0.00034 -0.00001 0.00001 -0.00003 -0.00001 0.00005 0.00007 0.00013 0.00015 -0.00002 -0.00001 0.00003 0.00004 -0.00003 -0.00003 -0.00013 -0.00013 0.00003 0.00001 0.00001 -0.00001 0.00017 0.00015 0.00014 0.00012 -0.00001 0.00001 -0.00003 -0.00001 -0.00018 -0.00016 -0.00018 -0.00015 2.82615 2.80247 2.80052 2.25509 2.95989 2.91759 2.09277 2.97899 2.09267 2.09087 2.91829 2.12208 2.08681 2.91682 2.09038 2.12518 2.92142 2.09287 2.09191 2.92221 2.09190 2.09281 2.95693 2.93418 2.80769 2.09098 2.09853 2.08979 2.08359 2.08550 2.68247 2.67411 2.67427 2.68112 2.66309 2.07165 2.67319 2.07093 2.67428 2.06632 2.66507 2.07179 2.67432 2.07031 2.66828 2.07047 2.66705 2.07083 2.67476 2.07068 2.07036 2.07033 2.02342 1.99520 1.95063 1.95619 1.92860 1.83344 1.97341 1.88608 1.87845 2.04777 1.88633 1.90587 1.84702 1.89450 1.87486 1.92990 1.95165 1.90190 1.88886 1.91648 1.87414 1.93134 1.89191 1.95924 1.92555 1.88715 1.86780 1.93101 1.91093 1.89618 1.93136 1.91186 1.88149 1.93156 1.89649 1.91025 1.91197 1.93130 1.88125 1.94961 1.91203 1.91370 1.91877 1.84145 1.92746 1.92238 1.93020 1.90715 1.92953 1.90770 1.86586 1.95699 1.94388 1.90566 1.86831 1.89186 1.89539 2.06700 2.14459 2.07138 2.13776 2.06945 2.07543 2.10958 2.08410 2.08950 2.10349 2.09269 2.08699 2.10347 2.10686 2.07285 2.10483 2.08917 2.08905 2.09684 2.08986 2.09649 2.09945 2.08724 2.09649 2.10152 2.08635 2.09530 2.09871 2.08951 2.09495 2.08354 2.09971 2.09994 2.08444 2.09968 2.09905 3.15429 3.11096 -1.02543 1.19276 -3.06926 1.28249 -2.78250 -0.76134 -2.91354 1.26353 -0.80552 1.04127 -1.06485 -3.13390 2.90060 0.78689 -1.27249 -1.04040 3.12907 1.06970 -2.68213 -0.59738 1.43701 1.40717 -2.79127 -0.75688 -0.67012 1.41463 -2.83417 -1.26189 2.92808 0.83504 0.94674 -1.14648 3.04367 3.02843 0.93522 -1.15782 3.03042 0.90005 -1.21783 0.92494 -1.20542 2.95988 -1.08299 3.06983 0.95195 -0.98792 -3.12110 1.11144 1.15520 -0.97797 -3.02862 -3.08724 1.06277 -0.98788 0.98565 -1.11437 3.11866 3.07931 0.97929 -1.07086 -1.16671 3.01645 0.96630 0.94219 3.08023 -1.15366 3.06336 -1.08179 0.96751 -1.14777 0.99026 3.03956 -0.94085 -3.07928 1.15466 1.14991 -0.98852 -3.03776 -3.06149 1.08326 -0.96598 -3.01452 0.14948 -0.88804 2.27597 1.19037 -1.92881 -1.90207 1.20381 2.23240 -0.94490 0.20749 -2.96981 -3.12523 0.01872 -0.00510 3.13886 3.12887 -0.01037 0.00975 -3.12950 3.10255 -0.04432 -0.00322 3.13311 -3.10054 0.05943 0.00664 -3.11657 -0.00160 3.13908 3.13762 -0.00488 -0.00287 3.13854 -3.13921 0.00220 -0.00778 3.13931 3.13151 -0.00458 -0.00400 -3.13852 3.11922 -0.01531 0.00370 -3.14105 -3.13698 0.00145 0.00555 3.14098 -3.13586 -0.00042 0.00095 -3.13748 3.13702 -0.00142 -0.00214 -3.13758 3.13236 -0.00307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.006688 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041199e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 5 6 14 4 11 25 9 26 27 7 28 29 8 30 31 10 32 33 10 34 35 12 13 14 36 37 38 39 40 15 17 16 18 19 41 20 42 21 43 22 44 23 45 24 46 23 47 24 48 49 50 1.4956 1.4831 1.482 1.1933 1.5663 1.5439 1.1074 1.5763 1.1074 1.1064 1.5443 1.1229 1.1043 1.5435 1.1062 1.1246 1.5459 1.1075 1.107 1.5463 1.107 1.1075 1.5649 1.5526 1.4858 1.1065 1.1105 1.1058 1.1026 1.1036 1.4195 1.4151 1.4151 1.4188 1.4093 1.0963 1.4146 1.0959 1.4151 1.0934 1.4103 1.0963 1.4152 1.0956 1.412 1.0956 1.4114 1.0958 1.4154 1.0958 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 A93 3 3 5 1 1 1 4 4 11 3 3 3 9 9 26 1 1 1 7 7 28 1 1 1 8 8 30 5 5 5 10 10 32 6 6 6 10 10 34 4 4 4 12 12 13 7 7 7 8 8 36 3 3 3 38 38 39 9 9 15 9 9 16 12 12 19 13 13 20 12 12 21 13 13 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 6 6 4 11 25 11 25 25 9 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 10 32 33 32 33 33 10 34 35 34 35 35 12 13 14 13 14 14 8 36 37 36 37 37 38 39 40 39 40 40 15 17 17 16 18 18 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 23 47 47 24 48 48 21 49 49 22 50 50 115.9351 114.3029 111.7622 112.0843 110.5085 105.0406 113.0803 108.0549 107.6188 117.3254 108.0734 109.2021 105.8331 108.5456 107.4205 110.5774 111.825 108.9732 108.2195 109.8014 107.3805 110.6584 108.3924 112.2564 110.3226 108.1304 107.0209 110.6403 109.4867 108.6452 110.6609 109.5399 107.7988 110.674 108.6633 109.4477 109.5444 110.6572 107.7843 111.707 109.5591 109.6499 109.9325 105.4953 110.4384 110.1392 110.5908 109.2765 110.5507 109.3067 106.9068 112.1309 111.3768 109.1871 107.0473 108.3945 108.5924 118.4322 122.8711 118.6846 122.4854 118.5693 118.9145 120.8681 119.4153 119.7165 120.5208 119.9047 119.5739 120.5182 120.7166 118.7651 120.5973 119.7046 119.6898 120.1409 119.7373 120.1218 120.2898 119.5885 120.1217 120.4085 119.5398 120.051 120.2471 119.7195 120.0321 119.3776 120.306 120.3162 119.4291 120.3036 120.2664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A94 2 14 9 5 -1 180.7236 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 1 1 1 11 11 11 25 25 25 1 1 1 4 4 4 25 25 25 3 3 3 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 4 4 13 13 14 14 4 4 12 12 14 14 9 9 17 17 9 9 15 15 9 9 18 18 9 9 16 16 12 12 41 41 13 13 42 42 12 12 43 43 13 13 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 11 25 4 11 25 7 28 29 7 28 29 8 30 31 8 30 31 9 26 27 9 26 27 9 26 27 38 39 40 38 39 40 38 39 40 12 13 14 12 13 14 12 13 14 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 8 36 37 8 36 37 8 36 37 7 36 37 7 36 37 7 36 37 15 17 15 17 15 17 16 18 16 18 16 18 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 -58.7272 68.3907 -175.8151 73.4928 -159.3893 -43.5951 -166.9635 72.366 -46.1858 59.65 -61.0206 -179.5723 166.2155 45.1163 -72.8781 -59.5996 179.3012 61.3068 -153.7235 -34.2736 82.286 80.5525 -159.9975 -43.4379 -38.4578 80.9921 -162.4483 -72.3005 167.7626 47.846 54.2645 -65.6724 174.411 173.5266 53.5897 -66.3269 173.5985 51.5366 -69.8196 52.9675 -69.0944 169.5494 -62.0802 175.8578 54.5016 -56.6045 -178.829 63.6803 66.1911 -56.0334 -173.5242 -176.888 60.8875 -56.6033 56.475 -63.8473 178.6909 176.4241 56.1017 -61.3601 -66.8497 172.8279 55.3662 53.9897 176.4821 -66.0982 175.5242 -61.9834 55.4363 -65.759 56.7334 174.1531 -53.9141 -176.4301 66.1556 65.881 -56.6351 -174.0494 -175.4196 62.0644 -55.3499 -172.6581 8.6258 -50.8111 130.4729 68.2668 -110.4492 -109.0429 68.9168 127.8396 -54.2007 11.8368 -170.2035 -179.0617 1.073 -0.2909 179.8437 179.2694 -0.5933 0.5565 -179.3062 177.783 -2.5143 -0.1699 179.5328 -177.6672 3.3802 0.3667 -178.5859 -0.0911 179.8557 179.7738 -0.2794 -0.1671 179.821 -179.8707 0.1173 -0.4447 179.8695 179.4207 -0.2651 -0.2276 -179.8226 178.7252 -0.8698 0.2104 -179.9693 -179.7362 0.0841 0.3084 179.9567 -179.6796 -0.0312 0.0551 -179.7652 179.7393 -0.081 -0.1124 -179.7608 179.4814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 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6.863511 7.206166 5.578351 9.284753 7.032547 8.281811 5.780569 9.263371 6.528473 4.610662 4.646883 5.898890 4.164000 4.974098 2.530135 2.466070 4.358853 3.842223 1.789083 0.000000 3.932931 9.341639 5.422482 6.087875 3.506704 3.506316 2.194852 2.194706 7.552401 1.106491 6.212435 8.317265 7.745626 8.478888 9.625140 8.512299 8.005560 7.454965 10.519619 8.967796 9.061259 7.965920 10.269720 8.714508 5.823430 5.603073 6.278686 3.831324 4.347422 4.353841 3.834945 2.558879 2.508033 2.507247 2.559108 0.000000 3.369152 8.385813 4.696243 4.935297 2.827705 2.829123 2.180944 2.181699 6.362085 1.110480 5.735762 6.890907 6.683183 7.428274 8.194960 7.668251 6.431625 6.310227 8.970731 8.246292 7.393668 6.996064 8.618491 7.944371 5.197160 4.259995 5.092531 2.644797 3.835383 3.843012 2.651450 2.499055 3.094168 3.094724 2.499299 1.781055 0.000000 2.883030 3.783124 2.211996 2.833641 2.938201 4.319911 4.217263 5.305318 3.802247 5.369822 1.105837 4.981061 4.716572 3.540444 6.166956 5.067349 5.253840 5.671329 7.334391 6.233100 6.589662 6.728804 7.523262 6.978808 3.095539 3.730349 2.503008 3.458412 2.189294 4.684739 4.750485 4.693942 4.230652 5.362816 6.311964 6.274441 5.741085 0.000000 3.453648 2.766141 2.200088 2.909317 4.155187 4.630224 5.457037 5.839087 3.205052 6.330871 1.102598 4.637168 3.740472 2.638370 5.547129 3.668257 5.372405 4.926168 6.864661 4.804858 6.729088 5.818651 7.382703 5.773112 2.466740 3.945492 3.078415 4.654087 3.722887 4.575008 5.107900 6.144509 5.397749 5.803052 6.720698 7.270599 6.732481 1.775808 0.000000 2.645139 4.541164 2.172916 3.536304 3.327803 3.928545 4.265768 4.765386 4.402357 5.207513 1.103597 5.852575 4.751401 4.261876 6.933182 4.752828 6.371863 5.623867 8.238124 5.616567 7.775998 6.366344 8.613975 6.367504 2.518486 4.309275 3.730656 4.189770 2.925528 3.997321 4.709916 5.031716 3.933620 4.495903 5.751049 5.999790 5.845517 1.791930 1.791530 0.000000 6.596821 3.585394 5.353508 4.268098 7.317967 6.768669 8.766085 8.296856 2.735622 8.963416 5.957951 2.178335 2.755727 2.957521 1.096262 3.263023 3.431938 3.336701 2.172434 4.151093 3.911434 4.209910 3.439138 4.564887 5.158537 4.529958 4.712836 6.965320 7.440602 6.476531 6.353782 9.381780 9.278934 8.817646 8.615471 10.054124 8.737761 6.345950 5.427127 6.898155 0.000000 5.154835 2.819043 3.769493 3.814631 6.283252 5.591488 7.608737 7.029239 2.818879 7.968507 3.914502 4.016325 2.179436 2.470840 4.171343 1.095890 5.331713 3.437077 5.544734 2.175380 6.466690 3.916812 6.563103 3.440251 3.154785 4.523433 4.531536 6.495874 6.277592 5.017275 5.792758 8.450452 7.714893 7.118435 7.537392 8.966102 8.189058 4.738109 3.143148 4.470366 3.493230 0.000000 4.554751 4.664461 4.042023 2.542630 4.399221 4.874047 5.718824 6.102060 2.847658 6.046691 4.880654 2.186046 4.069490 3.738651 3.438598 5.370779 1.093445 4.259054 3.915087 6.524049 2.165070 5.640481 3.433132 6.643372 4.672592 2.273654 2.197140 3.556804 4.592554 5.347994 4.160979 5.951329 6.555832 6.909217 6.571595 7.108070 5.534144 4.680319 5.128084 5.880856 4.348252 5.664215 0.000000 4.469903 5.338327 3.927200 3.090211 5.306347 3.940247 6.410342 5.294698 2.736481 6.096339 5.297947 2.796790 2.180932 4.166917 3.350712 3.435483 3.339418 1.096347 4.228866 3.915796 4.217406 2.173137 4.605777 3.440908 3.633856 2.487905 3.984573 4.904565 5.932759 3.667290 3.278757 7.139337 7.044755 5.998424 5.338490 7.107722 5.778654 5.835651 5.400858 6.014575 3.600830 4.345713 3.602772 0.000000 8.465572 5.551716 7.390444 6.033198 8.926752 8.523299 10.336429 9.977187 4.736835 10.452704 8.072177 3.448911 5.008310 5.046087 2.172078 5.712017 3.917424 5.148932 1.095560 6.447438 3.435508 5.955331 2.181525 6.563826 7.361285 6.036996 6.231407 8.316492 9.085059 8.385425 7.858059 10.787425 11.021642 10.671093 10.187586 11.533355 9.997532 8.256260 7.642005 9.090472 2.496116 5.986335 5.010627 4.977572 0.000000 6.375814 5.298930 5.330983 5.632360 7.752452 6.335505 8.829723 7.573124 4.775759 8.839005 5.753544 5.804960 3.445070 4.882077 5.716311 2.175335 7.121411 3.915234 6.954304 1.095644 8.151157 3.437375 8.085968 2.178725 4.342644 6.013120 6.574424 8.044407 7.983247 5.414989 6.609228 9.817512 8.848213 7.533303 7.806022 9.716603 9.125324 6.759100 5.183305 5.981202 4.881751 2.496460 7.502635 5.011382 7.185619 0.000000 6.977504 6.299951 6.490293 4.952355 6.731994 7.094498 7.905217 8.224367 4.791598 8.075679 7.303446 3.445267 5.820973 5.534221 3.910984 7.115950 2.175461 5.771842 3.435894 8.164214 1.095833 7.021114 2.177555 8.129967 7.014344 4.577423 4.622750 5.758438 6.937925 7.529053 6.201562 7.974329 8.838743 9.139444 8.509424 9.064394 7.347826 7.049718 7.424117 8.334041 5.007245 7.453644 2.481620 4.960249 4.345473 9.155766 0.000000 5.823025 6.975222 5.434194 5.164136 6.972084 4.924362 7.806313 5.980798 4.727957 7.181175 6.762641 5.043556 3.446809 5.925143 5.157985 3.916682 5.786070 2.172966 5.970380 3.436320 6.518580 1.095752 6.607275 2.180952 4.692163 4.672273 6.205658 6.813936 7.704110 4.178730 4.555718 8.700943 8.255097 6.467336 5.693605 8.017052 7.028641 7.561177 6.787763 7.198152 4.970302 5.012538 6.098010 2.496577 6.384154 4.346199 7.276645 0.000000 8.629345 6.668384 7.846890 6.302331 8.704365 8.665389 9.993458 9.956738 5.507549 10.092939 8.622959 3.943713 6.196604 6.049874 3.441585 7.269232 3.446525 6.142648 2.183517 8.155437 2.180188 7.168897 1.095583 8.118115 8.106719 6.065524 6.210437 7.850773 8.896340 8.825332 7.805753 10.214775 10.850762 10.816600 10.151106 11.123694 9.428462 8.552356 8.456823 9.689390 4.344810 7.600264 4.335667 5.539511 2.517813 9.049891 2.513131 7.415523 0.000000 6.664992 6.973226 6.016396 6.159340 8.050689 6.057953 8.922718 7.111801 5.492362 8.500239 6.960224 6.208149 3.941006 6.205765 6.121055 3.445366 7.311976 3.443385 7.143791 2.180608 8.187492 2.183311 8.119648 1.095567 4.997018 6.081808 7.239226 8.185419 8.595231 5.050005 6.113008 9.934448 9.094638 7.235301 6.982571 9.296637 8.634428 7.951228 6.715829 7.197143 5.499487 4.345328 7.685574 4.345545 7.369720 2.514620 9.099870 2.516022 8.988512 0.000000 0.3037839 0.1661277 0.1433473 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 17084 LenP2D= 53389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.27D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -961.607096237384 -961.726789896271 -0.119693658887 -961.923471589806 -0.196681693536 -960.794156607507 1.129314982299 -961.878382142069 -1.084225534561 -962.036159525862 -0.157777383793 -962.037069579019 -0.000910053157 -962.037329731047 -0.000260152029 -962.037354361155 -0.000024630108 -962.037167543789 0.000186817366 -962.037167778463 -0.000000234673 -962.037167923459 -0.000000144996 -962.037168545669 -0.000000622210 -962.037168647621 -0.000000101953 -962.037168650259 -0.000000002638 -962.037168650476 -0.000000000217 -962.037168650484 -0.000000000008 -962.037168650461 0.000000000023 -962.037168650 18 9.585897193170e+02 -6.323092501040e+03 2.357850506415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 4160749568 MDV= 3245471008 LenX= 3245471008 LenY= 3245385303 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.12792003e-02 -9.40232875e-02 -1.66376312e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000883370 -0.003753503 -0.006787332 -0.012016346 -0.007749657 0.068956896 -0.017966265 0.002086681 0.019146105 -0.011282082 -0.003882744 0.008067735 0.024341253 -0.005641646 0.002351310 0.017878207 0.006496083 -0.005245255 0.005094184 0.000751413 0.001623449 0.003841860 0.003402623 -0.001814378 0.013795631 0.002645086 0.003111918 0.002814582 -0.000947207 -0.000986234 0.013033298 0.017506466 0.009119747 0.049891755 0.048484657 0.019730361 0.017067255 -0.053913763 0.039114189 -0.002906205 0.006912398 -0.075201942 -0.036110762 -0.006993595 0.003136881 -0.013836702 0.032277483 0.011827266 0.003084113 -0.033544416 -0.023627409 -0.001569334 0.009917835 -0.031717517 -0.014648813 0.001079234 0.003810165 -0.005452273 0.012695517 0.005109222 0.000821869 -0.012026675 -0.008533797 0.001150089 0.000964690 -0.013819398 -0.006488611 -0.011217690 -0.005585068 -0.004773104 0.012872326 -0.004280882 -0.000295833 0.005557323 -0.004911750 -0.002574796 0.000310690 -0.006798902 0.002740043 -0.005016716 0.000848909 -0.009649185 -0.009450674 -0.005374409 -0.005906157 0.003880409 0.005013456 -0.004839886 0.005937981 0.001595579 -0.009827189 -0.009682958 -0.007395392 0.000331394 -0.006913311 0.003592835 0.003036763 0.004844356 0.003284756 0.002855025 0.004721030 0.003564377 -0.000701858 0.001789223 -0.007613400 0.006635209 -0.001816833 -0.002497950 -0.004128204 -0.006230383 -0.004388176 -0.005713234 -0.002409838 0.001648504 -0.006880350 -0.003567027 0.002559706 0.008079688 0.001481476 -0.002951995 0.001227322 0.006357162 0.004094518 0.002413470 -0.007811259 0.006785621 0.006934102 0.005353300 0.002702554 0.002178169 -0.007246857 -0.001217506 -0.006486591 -0.000419902 0.001330568 -0.002318104 0.005071844 0.003669222 0.002241191 -0.005215292 -0.003726090 -0.000000502 0.001275412 -0.006572370 -0.003882916 -0.004974072 -0.002110968 -0.002114541 0.005753322 -0.002637729 0.075201942 0.014624957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.078537259787 -962.078576841989 -0.000039582203 -962.078576779870 0.000000062119 -962.078576991838 -0.000000211968 -962.078577031062 -0.000000039224 -962.078577041586 -0.000000010523 -962.078577042530 -0.000000000945 -962.078577042562 -0.000000000032 -962.078577042510 0.000000000052 -962.078577043 9 9.568483324400e+02 -6.258310258670e+03 2.326474675192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 4160749568 MDV= 3245471008 LenX= 3245471008 LenY= 3245385303 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V V V V V V V V V V V -14.011700 -13.980592 -9.970785 -9.945542 -9.931762 -9.931437 -9.927207 -9.915849 -9.915156 -9.915127 -9.914799 -9.914799 -9.914361 -9.914068 -9.913428 -9.913215 -9.912401 -9.912381 -9.911722 -9.909742 -9.888507 -9.886903 -9.886833 -9.873872 -0.840621 -0.835257 -0.801140 -0.782724 -0.751427 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15938 0.83089 0.82453 0.77241 1.00561 1.04396 0.96606 0.20319 0.16794 0.10282 1.16042 0.82960 0.94898 0.76802 0.84710 0.82164 1.04556 0.21918 0.21922 0.16291 1.17439 0.81397 0.72621 0.60773 0.79502 0.90879 0.87230 0.02763 0.14352 0.00547 1.17431 0.81403 0.71965 0.70421 0.81960 0.90321 0.92859 0.05619 0.17006 0.20071 1.17432 0.81421 0.72980 0.63474 0.87262 0.81943 0.93991 0.07036 0.10141 0.18925 1.17434 0.81419 0.73166 0.62882 0.90172 0.92433 0.80066 0.10681 0.20688 0.07303 1.17429 0.81421 0.72318 0.62934 0.86607 0.91907 0.87232 0.10927 0.19147 0.10534 1.17429 0.81421 0.72313 0.62881 0.85903 0.88342 0.91508 0.08062 0.14327 0.17094 1.17433 0.81365 0.72083 0.65328 0.89239 0.88834 0.82048 -0.00546 -0.07869 0.01335 1.17431 0.81428 0.72412 0.61401 0.90803 0.87489 0.86960 0.19807 0.11193 0.11033 1.17423 0.81425 0.72320 0.71280 0.93154 0.92090 0.86218 0.23459 0.22679 0.14123 1.17442 0.81385 0.74847 0.45298 0.90186 0.87917 0.78985 -0.16901 -0.13645 0.16373 1.17440 0.81383 0.74941 0.45394 0.78340 0.88071 0.91184 0.21818 -0.15919 -0.19912 1.17465 0.81352 0.78194 0.37694 0.79010 0.77548 0.93768 0.22363 0.25336 0.12805 1.17438 0.81400 0.75309 0.55133 0.91122 0.92120 0.78416 0.05539 0.17770 0.20423 1.17437 0.81398 0.74985 0.57869 0.76586 0.90579 0.94668 0.23324 0.02094 0.21075 1.17437 0.81401 0.74985 0.56978 0.94181 0.88998 0.78787 0.19468 0.06379 0.21808 1.17436 0.81400 0.75131 0.54918 0.76891 0.93392 0.91675 0.22941 0.13673 0.10714 1.17441 0.81412 0.75492 0.53688 0.93742 0.89056 0.77802 0.15257 -0.00077 0.20166 1.17441 0.81412 0.75483 0.53344 0.75848 0.92632 0.91933 0.24148 0.12084 -0.00938 1.17441 0.81410 0.75352 0.53824 0.91286 0.91013 0.78204 -0.02862 0.16226 0.22185 1.17441 0.81411 0.75443 0.53965 0.75841 0.90793 0.93949 0.23652 -0.03245 0.15116 1.17442 0.81414 0.75579 0.54228 0.91839 0.90179 0.78157 0.04746 0.08359 0.22238 1.17442 0.81415 0.75488 0.54498 0.75971 0.92638 0.91646 0.23475 0.10384 0.01467 0.51723 0.24894 0.51395 0.26178 0.51395 0.26528 0.51286 0.32351 0.51861 0.26737 0.51681 0.26462 0.51170 0.33589 0.51391 0.29635 0.51212 0.28241 0.51215 0.28221 0.51391 0.29754 0.51561 0.27059 0.51308 0.30151 0.51188 0.28721 0.51098 0.24428 0.50866 0.25634 0.51463 0.23430 0.51357 0.22835 0.51912 0.22732 0.51540 0.23922 0.51566 0.25522 0.51551 0.25400 0.51596 0.25698 0.51586 0.25510 0.51555 0.25302 0.51551 0.25330 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.076805 -0.022620 -0.075016 -0.490558 -0.346049 -0.362436 -0.404558 -0.392803 0.107511 -0.399573 -0.741712 0.381150 0.372596 -0.255340 -0.346695 -0.400162 -0.404214 -0.381713 -0.239806 -0.233868 -0.240782 -0.243654 -0.241821 -0.244261 0.233827 0.224269 0.220771 0.163635 0.214022 0.218572 0.152404 0.189739 0.205474 0.205647 0.188544 0.213798 0.185412 0.200915 0.244742 0.234996 0.251068 0.258088 0.253565 0.245376 0.229122 0.230491 0.227060 0.229040 0.231425 0.231188 0.00000 2.77679583e-01 -1.12437302e-01 -1.65315075e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7058 -0.2858 -4.2019 4.2703 -141.4184 -131.0715 -155.2000 -3.6975 7.3476 2.2874 1.1449 11.4918 -12.6367 -3.6975 7.3476 2.2874 -66.6755 20.4428 -62.5153 -41.1662 -19.2345 -23.5926 18.4032 21.5147 -18.5926 -17.3217 -6529.2858 -2841.1812 -1988.1030 -143.4754 87.9519 -270.7696 92.5225 152.4190 7.5875 -1596.2302 -1503.5223 -782.0191 64.0251 75.3811 -109.1204 0 -962.078577 5.523E-9 1.642E-5 0.851225,8.5438416,-9.3950666,-2.7489678,5.4627313,1.7006593 C01 [X(C22H26N2)] 0.2776796 -0.1124373 -1.6531508 @ -0.000045634 -0.000022614 -0.000002089 -0.000011786 0.000023879 0.000025144 0.000056293 0.000041640 -0.000025762 0.000033577 -0.000016810 -0.000001065 -0.000009842 0.000027811 0.000012467 0.000015868 -0.000003229 0.000044855 0.000012391 -0.000006152 0.000010284 0.000011827 0.000003884 -0.000008012 -0.000085705 -0.000029865 0.000001440 0.000010073 0.000001331 0.000010089 -0.000008303 -0.000003163 0.000009643 0.000079177 0.000038078 0.000014642 0.000029109 -0.000006336 -0.000011107 -0.000000349 -0.000025641 -0.000026326 -0.000040778 -0.000008060 -0.000010564 -0.000005911 0.000020502 -0.000002199 -0.000010746 -0.000001231 0.000005760 0.000003002 0.000005653 -0.000014179 -0.000005647 0.000019083 0.000005428 0.000001410 0.000005584 0.000000944 -0.000009011 -0.000006142 -0.000003942 0.000005172 0.000002459 -0.000008292 0.000007056 -0.000007048 -0.000007505 0.000003077 -0.000001509 -0.000014234 -0.000001536 0.000003873 0.000006937 -0.000012450 -0.000005691 0.000003739 0.000000074 0.000003947 0.000003669 -0.000012522 -0.000009131 0.000001138 -0.000010513 0.000005312 0.000011223 -0.000004677 -0.000003364 -0.000003284 0.000001047 -0.000010123 -0.000008556 -0.000004266 -0.000005918 0.000007756 -0.000003146 -0.000002918 0.000008533 -0.000000654 -0.000004599 0.000003435 0.000003821 -0.000009555 0.000002682 0.000004790 -0.000010544 0.000006619 -0.000002534 -0.000011288 0.000005750 0.000001923 -0.000014847 0.000005619 -0.000000510 0.000003989 -0.000009560 0.000003287 0.000000923 -0.000000870 0.000004535 0.000007524 -0.000006215 -0.000006260 0.000000604 -0.000007691 0.000001854 0.000003486 -0.000001868 -0.000005148 -0.000004575 0.000000087 -0.000002506 0.000000584 -0.000008995 0.000001773 0.000006396 -0.000012521 -0.000001404 -0.000000025 0.000003929 0.000004004 -0.000001609 -0.000007114 -0.000005963 0.000001594 -0.000000714 0.000012661 0.000003852 -0.000009149 292.24879999999985 AuxInfo=1/0/N:11,23,24,10,19,21,20,22,7,8,15,17,16,18,5,6,4,14,3,12,13,9,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.2,20.3,21.3,23.1/rA:50NN1CCCCCCCCCC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s1;s5;s6;s4;s7s8;s3;s9;s9;s2s9;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000095000 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:11,23,24,10,19,21,20,22,7,8,15,17,16,18,5,6,4,14,3,12,13,9,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.2,20.3,21.3,23.1/rA:50NN1CCCCCCCCCC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s1;s5;s6;s4;s7s8;s3;s9;s9;s2s9;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13647.inp" -scrdir="/scratch/" chk=000095000-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095000 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000486 0.000100 0.077282 0.024420 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.272932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2012.9086465075 292 680 292 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:11,23,24,10,19,21,20,22,7,8,15,17,16,18,5,6,4,14,3,12,13,9,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.2,20.3,21.3,23.1/rA:50NN1CCCCCCCCCC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s1;s5;s6;s4;s7s8;s3;s9;s9;s2s9;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.481747 0.000000 1.495626 4.029526 0.000000 2.539982 3.541021 1.566258 0.000000 1.483060 6.017886 2.525183 3.057026 0.000000 1.482028 6.395914 2.501561 3.174394 2.454723 0.000000 2.488801 7.523988 3.856175 4.540050 1.544265 2.933573 0.000000 2.488531 7.839244 3.840365 4.621836 2.933871 1.543485 2.535185 0.000000 3.936671 2.678834 2.684150 1.576326 4.625190 4.372177 6.098261 5.901661 0.000000 2.936663 8.289605 4.402112 4.989910 2.541199 2.541414 1.545924 1.546338 6.455648 0.000000 2.497712 3.623926 1.543916 2.594761 3.107953 3.817809 4.363406 4.911420 3.421580 5.291542 0.000000 5.079073 3.429555 4.041194 2.599663 5.503349 5.341082 6.951016 6.817911 1.564851 7.214756 4.820053 0.000000 4.230958 3.542903 3.077162 2.556217 5.288081 4.288817 6.605506 5.808884 1.552647 6.697741 4.010187 2.552660 0.000000 4.657925 1.193335 3.219069 2.503492 5.269369 5.415168 6.788341 6.905440 1.485774 7.401778 3.260825 2.428701 2.495869 0.000000 6.352215 3.798952 5.225860 3.911842 6.888371 6.519857 8.330684 8.017430 2.564907 8.528353 5.924653 1.419453 3.009813 3.039993 0.000000 4.879761 3.540056 3.634785 3.585561 6.090250 5.037060 7.359196 6.484848 2.602595 7.516170 4.197816 3.720797 1.415136 2.850902 3.887230 0.000000 5.236559 4.399628 4.501162 2.935662 5.303716 5.474723 6.669167 6.808975 2.618198 6.928380 5.329839 1.415085 3.739978 3.479020 2.438352 5.019270 0.000000 4.478227 4.909390 3.722842 3.168380 5.538660 4.058629 6.681397 5.473771 2.555495 6.451100 4.974306 3.035682 1.418777 3.804234 3.420832 2.440709 3.940759 0.000000 7.499406 4.958778 6.478193 5.056732 7.887168 7.592644 9.291750 9.033467 3.876021 9.436662 7.201198 2.460387 4.350672 4.322931 1.409261 5.245539 2.821899 4.513618 0.000000 5.639084 4.892674 4.611990 4.752975 6.984754 5.514545 8.095989 6.823985 3.898154 8.049714 5.263401 4.878209 2.457022 4.263064 4.874648 1.414593 6.149911 2.819622 6.123100 0.000000 6.583114 5.437732 5.911950 4.347773 6.550536 6.717017 7.837961 7.980545 3.913621 8.019973 6.724623 2.457426 4.885714 4.646257 2.815178 6.134239 1.415146 4.918606 2.440123 7.181834 0.000000 5.290294 5.956898 4.677075 4.442308 6.504008 4.632916 7.479723 5.866675 3.863964 7.060252 5.897059 4.375963 2.457384 4.949253 4.511119 2.820958 5.303533 1.410285 5.509051 2.441530 6.173804 0.000000 7.604509 5.679833 6.773984 5.238730 7.747076 7.683527 9.079357 9.021840 4.412057 9.214941 7.552180 2.848131 5.139910 4.995087 2.447762 6.235722 2.452841 5.166007 1.415166 7.177707 1.411351 6.269890 0.000000 5.824136 5.956581 5.063718 5.107451 7.172143 5.336831 8.153409 6.539528 4.396908 7.842504 6.026693 5.150212 2.845441 5.140056 5.143946 2.451453 6.275071 2.450177 6.245187 1.411982 7.205902 1.415422 7.199899 0.000000 2.079179 4.200021 1.107449 2.180545 3.417697 2.569447 4.562533 3.946407 2.773748 4.851156 2.155267 4.232877 2.572160 3.367080 5.221086 2.873494 4.942297 3.169793 6.544266 3.648221 6.326708 3.881763 7.022789 4.091800 0.000000 2.594042 4.531428 2.180749 1.107394 3.033592 2.738171 4.353119 4.144842 2.159552 4.500244 3.501613 2.724169 2.813328 3.417638 4.040044 4.051294 2.760914 2.896009 5.030975 5.031072 4.075677 4.152953 5.051099 5.077874 2.635528 0.000000 2.972565 3.520296 2.194833 1.106431 2.972946 3.853863 4.502292 5.145325 2.195096 5.200937 2.717019 2.840959 3.506440 2.692238 4.210639 4.484339 2.811423 4.182114 5.207683 5.741915 4.161151 5.504677 5.194214 6.175279 3.076785 1.784418 0.000000 2.167649 6.045767 2.927876 2.860658 1.122926 2.755603 2.174873 3.356259 4.404685 2.817766 3.724227 4.982796 5.211542 5.206285 6.391816 6.223871 4.542084 5.339156 7.246745 7.176672 5.683118 6.419170 6.949492 7.266221 3.841712 2.578117 2.638918 0.000000 2.117513 5.631453 2.680634 3.237344 1.104289 3.402834 2.181651 3.931965 4.732615 3.498862 2.688542 5.656773 5.584170 5.071597 7.033994 6.275467 5.488321 6.079873 8.051616 7.292120 6.746127 7.119193 7.933061 7.673252 3.699653 3.538360 2.875586 1.794786 0.000000 2.110586 6.295751 2.631789 3.416938 3.399854 1.106181 3.932522 2.189050 4.289384 3.504787 3.949481 5.374652 3.828417 5.318013 6.393649 4.375332 5.763439 3.535522 7.542152 4.637194 7.016531 3.850311 7.820179 4.399995 2.214288 3.090151 4.305370 3.753790 4.215397 0.000000 2.173374 6.443912 2.911010 2.996355 2.764899 1.124571 3.364812 2.174230 4.125702 2.823127 4.368548 4.794796 4.133736 5.363838 5.971537 5.137962 4.753058 3.680309 6.907895 5.669655 5.885693 4.387128 6.875518 5.348356 3.070644 2.206915 3.651077 2.589375 3.765276 1.793480 0.000000 3.441731 8.065851 4.682703 5.162317 2.179991 3.930953 1.107500 3.503959 6.738464 2.196503 5.060281 7.442904 7.414306 7.378795 8.852490 8.242172 6.979487 7.508173 9.714744 9.060866 8.046107 8.393145 9.361262 9.132594 5.502644 4.964968 4.913741 2.472390 2.519540 4.975584 4.174773 0.000000 2.755027 7.743650 4.072526 5.059819 2.168698 3.347432 1.106991 2.819202 6.569271 2.181756 4.304757 7.594708 6.984415 7.110666 8.946974 7.550128 7.461220 7.166172 10.001173 8.225355 8.699427 7.869019 9.896524 8.375177 4.680314 5.042261 5.070221 3.085508 2.478542 4.162632 4.051046 1.789273 0.000000 2.756829 8.066195 4.058938 5.138501 3.350231 2.168250 2.820405 1.106989 6.380430 2.182176 4.885621 7.468989 6.201337 7.229605 8.643927 6.660653 7.593586 6.001123 9.751895 6.915430 8.835268 6.277988 9.842635 6.734439 4.054273 4.856708 5.676041 4.045616 4.165581 2.483864 3.085185 3.842885 2.653008 0.000000 3.440733 8.565527 4.659488 5.284353 3.930216 2.178781 3.503757 1.107470 6.429103 2.196799 5.860014 7.226543 6.160557 7.562178 8.338762 6.863511 7.206167 5.578351 9.284753 7.032546 8.281811 5.780569 9.263371 6.528472 4.610662 4.646882 5.898890 4.163999 4.974099 2.530135 2.466071 4.358852 3.842223 1.789082 0.000000 3.932931 9.341639 5.422482 6.087875 3.506704 3.506316 2.194851 2.194706 7.552402 1.106491 6.212435 8.317265 7.745627 8.478888 9.625141 8.512299 8.005561 7.454965 10.519619 8.967796 9.061259 7.965920 10.269721 8.714508 5.823430 5.603073 6.278685 3.831323 4.347422 4.353841 3.834946 2.558879 2.508032 2.507248 2.559108 0.000000 3.369152 8.385813 4.696242 4.935297 2.827705 2.829123 2.180943 2.181698 6.362084 1.110479 5.735762 6.890907 6.683182 7.428273 8.194960 7.668251 6.431625 6.310227 8.970730 8.246291 7.393667 6.996064 8.618491 7.944370 5.197160 4.259995 5.092530 2.644796 3.835383 3.843011 2.651450 2.499054 3.094167 3.094724 2.499299 1.781055 0.000000 2.883030 3.783125 2.211996 2.833641 2.938201 4.319911 4.217263 5.305319 3.802247 5.369822 1.105837 4.981061 4.716572 3.540443 6.166956 5.067349 5.253841 5.671330 7.334391 6.233100 6.589662 6.728804 7.523262 6.978807 3.095539 3.730349 2.503008 3.458412 2.189293 4.684738 4.750484 4.693942 4.230652 5.362816 6.311964 6.274440 5.741084 0.000000 3.453647 2.766141 2.200088 2.909317 4.155187 4.630225 5.457038 5.839087 3.205051 6.330871 1.102597 4.637168 3.740472 2.638369 5.547129 3.668257 5.372406 4.926168 6.864661 4.804857 6.729087 5.818651 7.382703 5.773112 2.466740 3.945492 3.078415 4.654087 3.722887 4.575008 5.107900 6.144509 5.397749 5.803051 6.720698 7.270599 6.732480 1.775808 0.000000 2.645139 4.541164 2.172915 3.536304 3.327802 3.928545 4.265768 4.765386 4.402356 5.207514 1.103597 5.852574 4.751401 4.261875 6.933181 4.752828 6.371863 5.623867 8.238123 5.616567 7.775997 6.366344 8.613975 6.367504 2.518486 4.309274 3.730655 4.189770 2.925527 3.997321 4.709916 5.031716 3.933620 4.495903 5.751048 5.999789 5.845516 1.791930 1.791529 0.000000 6.596820 3.585394 5.353508 4.268098 7.317967 6.768670 8.766086 8.296856 2.735622 8.963417 5.957951 2.178335 2.755726 2.957521 1.096262 3.263023 3.431938 3.336701 2.172434 4.151092 3.911434 4.209910 3.439139 4.564886 5.158537 4.529959 4.712836 6.965321 7.440602 6.476531 6.353782 9.381780 9.278934 8.817646 8.615471 10.054125 8.737760 6.345950 5.427127 6.898154 0.000000 5.154835 2.819043 3.769494 3.814631 6.283253 5.591489 7.608738 7.029240 2.818880 7.968508 3.914502 4.016325 2.179437 2.470840 4.171343 1.095890 5.331713 3.437077 5.544734 2.175380 6.466690 3.916812 6.563104 3.440251 3.154786 4.523434 4.531536 6.495875 6.277592 5.017276 5.792758 8.450453 7.714894 7.118435 7.537393 8.966102 8.189058 4.738109 3.143148 4.470366 3.493230 0.000000 4.554751 4.664461 4.042024 2.542630 4.399222 4.874047 5.718824 6.102060 2.847658 6.046691 4.880654 2.186047 4.069490 3.738651 3.438599 5.370780 1.093446 4.259055 3.915087 6.524049 2.165070 5.640480 3.433133 6.643371 4.672592 2.273655 2.197141 3.556804 4.592554 5.347993 4.160979 5.951329 6.555831 6.909216 6.571595 7.108070 5.534143 4.680319 5.128084 5.880856 4.348252 5.664215 0.000000 4.469903 5.338327 3.927201 3.090211 5.306348 3.940248 6.410343 5.294698 2.736481 6.096340 5.297947 2.796790 2.180932 4.166917 3.350712 3.435483 3.339418 1.096347 4.228865 3.915795 4.217406 2.173137 4.605777 3.440908 3.633856 2.487905 3.984573 4.904566 5.932760 3.667290 3.278757 7.139337 7.044755 5.998425 5.338491 7.107723 5.778654 5.835651 5.400858 6.014574 3.600829 4.345713 3.602772 0.000000 8.465572 5.551716 7.390445 6.033197 8.926753 8.523300 10.336429 9.977187 4.736835 10.452705 8.072177 3.448911 5.008309 5.046088 2.172077 5.712018 3.917424 5.148933 1.095560 6.447438 3.435507 5.955331 2.181525 6.563826 7.361286 6.036997 6.231407 8.316492 9.085059 8.385425 7.858059 10.787425 11.021642 10.671093 10.187586 11.533355 9.997532 8.256260 7.642005 9.090472 2.496117 5.986335 5.010627 4.977572 0.000000 6.375813 5.298930 5.330983 5.632361 7.752452 6.335505 8.829723 7.573124 4.775760 8.839006 5.753544 5.804960 3.445071 4.882077 5.716312 2.175335 7.121412 3.915234 6.954304 1.095644 8.151157 3.437375 8.085968 2.178725 4.342644 6.013120 6.574425 8.044407 7.983248 5.414989 6.609229 9.817511 8.848213 7.533303 7.806021 9.716604 9.125324 6.759101 5.183306 5.981202 4.881751 2.496460 7.502636 5.011381 7.185619 0.000000 6.977504 6.299951 6.490294 4.952355 6.731994 7.094498 7.905217 8.224367 4.791597 8.075679 7.303446 3.445267 5.820972 5.534221 3.910984 7.115950 2.175460 5.771842 3.435894 8.164214 1.095832 7.021113 2.177554 8.129966 7.014344 4.577424 4.622750 5.758439 6.937925 7.529053 6.201561 7.974329 8.838743 9.139444 8.509424 9.064395 7.347826 7.049718 7.424117 8.334041 5.007245 7.453644 2.481620 4.960249 4.345472 9.155765 0.000000 5.823025 6.975222 5.434194 5.164137 6.972085 4.924363 7.806314 5.980798 4.727958 7.181176 6.762641 5.043557 3.446809 5.925143 5.157986 3.916683 5.786070 2.172966 5.970380 3.436321 6.518581 1.095753 6.607276 2.180952 4.692163 4.672273 6.205659 6.813937 7.704111 4.178730 4.555718 8.700943 8.255097 6.467336 5.693605 8.017053 7.028641 7.561178 6.787764 7.198152 4.970302 5.012538 6.098011 2.496577 6.384155 4.346199 7.276646 0.000000 8.629345 6.668384 7.846890 6.302330 8.704365 8.665389 9.993458 9.956737 5.507549 10.092938 8.622959 3.943713 6.196603 6.049874 3.441584 7.269232 3.446524 6.142648 2.183517 8.155437 2.180188 7.168896 1.095582 8.118115 8.106719 6.065524 6.210436 7.850773 8.896340 8.825331 7.805752 10.214775 10.850761 10.816599 10.151105 11.123694 9.428461 8.552356 8.456823 9.689389 4.344811 7.600264 4.335667 5.539511 2.517813 9.049891 2.513130 7.415523 0.000000 6.664992 6.973226 6.016396 6.159340 8.050690 6.057953 8.922718 7.111800 5.492363 8.500239 6.960224 6.208149 3.941007 6.205765 6.121055 3.445366 7.311976 3.443385 7.143791 2.180609 8.187492 2.183311 8.119648 1.095567 4.997018 6.081807 7.239226 8.185419 8.595231 5.050005 6.113008 9.934448 9.094638 7.235300 6.982570 9.296637 8.634427 7.951228 6.715829 7.197143 5.499487 4.345328 7.685574 4.345544 7.369720 2.514620 9.099870 2.516022 8.988512 0.000000 C22H26N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:11,23,24,10,19,21,20,22,7,8,15,17,16,18,5,6,4,14,3,12,13,9,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.2,20.3,21.3,23.1/rA:50NN1CCCCCCCCCC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s1;s5;s6;s4;s7s8;s3;s9;s9;s2s9;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3037839 0.1661277 0.1433473 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= 19306 NPrTT= 97602 LenC2= 17084 LenP2D= 53389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.27D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 282 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -961.685293267652 -961.825892242050 -0.140598974398 -961.915007050950 -0.089114808900 -961.072978208844 0.842028842107 -961.984783545197 -0.911805336353 -962.074663728102 -0.089880182905 -962.077737429641 -0.003073701539 -962.078378194814 -0.000640765174 -962.078444618680 -0.000066423866 -962.078449634060 -0.000005015380 -962.078715771756 -0.000266137696 -962.078716518885 -0.000000747129 -962.078716120663 0.000000398222 -962.078716665629 -0.000000544966 -962.078716716717 -0.000000051088 -962.078716718434 -0.000000001717 -962.078716718732 -0.000000000298 -962.078716718773 -0.000000000041 -962.078716718764 0.000000000009 -962.078716719 19 9.568476419401e+02 -6.258309497093e+03 2.326474491926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855781. IVT= 279018 IEndB= 279018 NGot= 4160749568 MDV= 3245470520 LenX= 3245470520 LenY= 3245384815 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591353. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.99D+02 6.84D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.23D+02 2.57D+00. 150 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 5.72D-01 7.44D-02. 150 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.72D-04 1.15D-03. 82 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 5.87D-08 2.28D-05. 6 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 5.37D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.78D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.89D-15 Solved reduced A of dimension 691 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.981 0.128 251.434 1.033 9.062 216.757 367.287 -12.929 462.174 -4.066 38.370 426.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5179.100S 2017-06-21T01:41:12.000+02:00 -14.01170 -13.98059 -9.97080 -9.94555 -9.93176 -9.93146 -9.92720 -9.91587 -9.91517 -9.91512 -9.91481 -9.91480 -9.91438 -9.91406 -9.91342 -9.91323 -9.91240 -9.91239 -9.91172 -9.90975 -9.88851 -9.88690 -9.88683 -9.87387 -0.84062 -0.83526 -0.80115 -0.78273 -0.75143 -0.72081 -0.68605 -0.68457 -0.68182 -0.67763 -0.67414 -0.64961 -0.60950 -0.57580 -0.56121 -0.55588 -0.55364 -0.54812 -0.53511 -0.51419 -0.48444 -0.48379 -0.47604 -0.44747 -0.43952 -0.42400 -0.41863 -0.40720 -0.40494 -0.40089 -0.39965 -0.39068 -0.38377 -0.38247 -0.38153 -0.37888 -0.36881 -0.35690 -0.35224 -0.34832 -0.33626 -0.33286 -0.32855 -0.32362 -0.31949 -0.31651 -0.31145 -0.30741 -0.30497 -0.29898 -0.29447 -0.28965 -0.28294 -0.28122 -0.27839 -0.26691 -0.26478 -0.23870 -0.23548 -0.23466 -0.22300 -0.15698 -0.05479 -0.05158 -0.04934 -0.04083 -0.01046 -0.00200 0.06517 0.07211 0.07753 0.08250 0.08617 0.09303 0.09884 0.10271 0.10381 0.10720 0.11219 0.11697 0.12375 0.12454 0.12834 0.13147 0.13368 0.13404 0.13941 0.14168 0.14999 0.15563 0.15627 0.16073 0.16832 0.17035 0.17839 0.18302 0.18759 0.18918 0.19481 0.19876 0.20291 0.20690 0.20932 0.21038 0.21833 0.22273 0.22525 0.22986 0.23397 0.23661 0.24243 0.24510 0.25217 0.25544 0.26487 0.26980 0.27333 0.27494 0.27830 0.28588 0.29068 0.30164 0.30434 0.30755 0.31064 0.31630 0.32240 0.32790 0.33735 0.34295 0.34699 0.35124 0.35557 0.35726 0.36009 0.36174 0.36298 0.37094 0.37342 0.37769 0.38820 0.39539 0.39779 0.40138 0.40731 0.41080 0.41347 0.42256 0.42380 0.42637 0.43242 0.44094 0.44776 0.45135 0.45869 0.46540 0.47019 0.47348 0.48029 0.48592 0.48916 0.49923 0.50219 0.52014 0.52609 0.54149 0.54415 0.56381 0.56880 0.57905 0.58853 0.58973 0.59939 0.60335 0.61169 0.62077 0.62749 0.63281 0.63797 0.64656 0.65900 0.67976 0.68767 0.70138 0.70868 0.72087 0.72957 0.75095 0.76400 0.79833 0.82168 0.84593 0.85897 0.86536 0.87956 0.88677 0.90201 0.90989 0.92065 0.93022 0.94035 0.95243 0.96520 0.96694 0.97400 0.98972 0.99753 1.00139 1.01540 1.02649 1.03787 1.04792 1.05562 1.07967 1.09155 1.10531 1.11261 1.12073 1.12870 1.13537 1.13854 1.16897 1.17114 1.17244 1.19474 1.19756 1.20057 1.22294 1.24488 1.25842 1.26554 1.29052 1.30379 1.32497 1.34585 1.37278 1.39806 1.43604 1.45847 1.47810 1.49788 1.52630 1.55282 1.58720 22.29719 22.37570 22.48856 22.53992 22.54887 22.55539 22.56035 22.57994 22.59257 22.59655 22.62292 22.63862 22.65561 22.67532 22.67875 22.67999 22.68339 22.68712 22.71119 22.75517 22.77424 22.78235 31.51929 31.56722 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.076875 -0.022634 -0.074778 -0.490992 -0.346180 -0.362701 -0.404542 -0.392636 0.107807 -0.399559 -0.741761 0.381134 0.372035 -0.255251 -0.346667 -0.400370 -0.404131 -0.381508 -0.239858 -0.233764 -0.240767 -0.243608 -0.241836 -0.244259 0.233796 0.224413 0.220796 0.163700 0.214075 0.218605 0.152522 0.189724 0.205509 0.205664 0.188526 0.213779 0.185433 0.200919 0.244737 0.235003 0.251017 0.258120 0.253538 0.245452 0.229146 0.230464 0.227060 0.229074 0.231428 0.231199 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.076875 -0.022634 0.159018 -0.045784 0.031595 0.008426 -0.009310 0.001555 0.107807 -0.000346 -0.061102 0.381134 0.372035 -0.255251 -0.095650 -0.142249 -0.150593 -0.136056 -0.010712 -0.003300 -0.013707 -0.014534 -0.010408 -0.013060 0.00000 2.88465273e-01 -7.05622218e-02 -1.65347292e+00 2.38980596e+02 1.27860298e-01 2.51434140e+02 1.03285417e+00 9.06214601e+00 2.16757180e+02 -0.0006 -0.0004 -0.0002 2.0308 4.3688 8.7936 18.6200 30.5726 43.6923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3784 27.7215 43.6830 44.7116 52.5306 66.3417 82.2183 101.5131 116.5397 136.5243 161.4357 192.0890 214.8498 223.4637 226.8928 236.7565 264.7485 276.6656 300.3624 316.4159 354.2473 377.2558 398.4942 399.7191 404.8819 432.5835 446.2750 453.4158 461.5779 500.5488 501.6227 541.3929 568.3176 615.4755 616.7953 633.4135 652.0045 698.6984 702.9438 708.3749 728.6448 763.4016 775.3475 808.0542 830.9142 842.7641 851.9751 852.9237 857.8129 858.7736 905.5005 914.0281 920.3703 933.2222 956.7034 958.8720 975.6413 980.0472 982.4386 991.1052 991.5426 997.5185 998.8028 1022.6745 1027.8595 1030.4120 1041.0526 1051.3704 1075.3576 1087.7112 1095.4527 1098.1706 1117.8368 1124.0154 1128.7533 1150.0065 1156.1782 1171.7643 1173.9259 1174.7472 1180.1309 1196.0474 1198.4074 1220.3748 1259.8149 1260.4724 1267.9954 1297.5178 1310.7784 1322.7221 1323.9907 1331.3420 1335.1141 1340.1441 1343.4202 1347.8594 1371.0395 1377.7832 1381.1226 1381.7270 1393.7581 1433.9964 1436.6267 1451.5263 1456.6741 1461.5173 1465.2365 1466.2833 1474.3405 1475.9432 1481.3362 1483.1934 1486.7418 1590.5548 1593.4883 1608.2039 1611.4635 2178.4678 2798.7241 2822.1275 2963.3356 2983.3363 2984.6176 2985.0960 2990.0050 3003.7259 3022.2742 3032.1715 3043.0416 3046.2067 3048.3498 3054.5228 3083.6339 3102.5553 3122.8218 3124.9499 3128.4818 3131.6123 3139.4001 3144.8333 3148.9865 3159.4978 3165.1498 3170.6987 3.8125 3.7695 4.1262 4.0416 3.5717 4.2100 3.5617 4.7572 5.8255 5.7749 3.2568 2.7075 1.9556 2.1065 3.1417 2.8708 2.0876 2.7646 4.2108 3.1086 2.8032 2.2158 3.9891 3.1475 2.8696 3.1033 2.9089 3.0290 5.5084 2.2432 3.3770 3.8715 2.4874 6.3813 6.3825 5.8843 4.7035 4.2275 1.7155 1.7322 2.8595 1.9296 2.0407 1.4690 2.7276 2.3145 1.3522 2.0185 1.3171 1.7023 2.2024 1.8487 1.4730 1.5665 2.2439 1.3275 2.1885 1.5957 1.4460 5.7317 5.7964 1.3352 1.3466 2.4138 2.2680 2.2403 2.8462 1.8659 1.6809 1.5961 1.8750 2.0727 2.1787 2.4307 2.2843 1.2595 2.5115 3.1061 1.0764 1.0598 2.3486 1.1182 1.1337 2.0788 1.3902 1.2698 1.2003 1.4617 1.3324 1.3591 1.3179 1.2861 1.3208 1.3575 1.4741 1.4426 1.3976 5.2746 2.9202 1.8881 1.2651 2.2030 2.2344 1.0933 1.0987 1.0878 1.0836 1.0978 1.0721 1.0745 2.1461 2.0279 1.0697 6.0279 6.1337 5.9767 5.9781 12.6612 1.0708 1.0701 1.0631 1.0583 1.0618 1.0606 1.0393 1.0816 1.0872 1.0954 1.0905 1.1004 1.1022 1.1030 1.0972 1.0993 1.0853 1.0853 1.0872 1.0882 1.0918 1.0934 1.0961 1.0961 1.1015 1.0986 0.0006 0.0017 0.0046 0.0048 0.0058 0.0109 0.0142 0.0289 0.0466 0.0634 0.0500 0.0589 0.0532 0.0620 0.0953 0.0948 0.0862 0.1247 0.2238 0.1834 0.2073 0.1858 0.3732 0.2963 0.2772 0.3421 0.3413 0.3669 0.6915 0.3311 0.5007 0.6686 0.4733 1.4242 1.4306 1.3910 1.1781 1.2159 0.4994 0.5121 0.8945 0.6626 0.7228 0.5651 1.1095 0.9685 0.5783 0.8652 0.5710 0.7397 1.0640 0.9100 0.7352 0.8038 1.2101 0.7191 1.2274 0.9030 0.8223 3.3172 3.3576 0.7828 0.7915 1.4874 1.4118 1.4014 1.8174 1.2152 1.1452 1.1126 1.3257 1.4727 1.6040 1.8094 1.7148 0.9814 1.9780 2.5127 0.8740 0.8617 1.9271 0.9424 0.9593 1.8241 1.3000 1.1886 1.1371 1.4499 1.3488 1.4010 1.3611 1.3431 1.3872 1.4365 1.5674 1.5441 1.5478 5.8994 3.2819 2.1238 1.4480 2.6691 2.7171 1.3571 1.3736 1.3690 1.3707 1.3907 1.3730 1.3791 2.7747 2.6284 1.3931 8.9849 9.1763 9.1074 9.1465 35.4021 4.9417 5.0216 5.5001 5.5498 5.5725 5.5680 5.4742 5.7497 5.8509 5.9335 5.9496 6.0163 6.0344 6.0633 6.1471 6.2344 6.2361 6.2442 6.2694 6.2878 6.3400 6.3713 6.4038 6.4465 6.5017 6.5070 0.0945 0.0757 0.1990 0.1668 0.0421 0.2490 0.6671 0.7312 2.3663 2.1641 1.6986 0.1535 0.0244 0.8489 0.8943 0.6467 0.6488 1.8854 0.1303 1.3418 0.5609 1.8079 0.7554 0.3321 0.4373 0.7455 6.8020 0.2526 1.5589 1.4293 8.3270 8.7438 2.7209 0.0677 0.1557 6.9004 16.2674 0.7469 50.2907 76.6723 3.5024 42.2722 26.2039 0.0783 4.2721 3.3639 0.9194 1.7172 0.8334 6.7073 3.2392 1.1550 2.2185 4.5238 9.0084 1.8076 4.5806 2.2507 0.2900 1.6912 1.6603 0.2600 0.2370 8.1537 9.4962 4.0258 7.4459 5.0496 3.5480 3.9869 0.8795 29.3269 22.0222 11.8520 15.1783 6.9273 22.2038 3.6430 0.7093 0.1707 13.0416 2.0044 3.8791 15.7973 5.4515 2.7085 3.1526 6.2826 15.5509 4.9378 1.2622 5.1236 2.2060 2.3508 3.5390 2.0981 3.9132 2.3410 1.7712 1.7004 27.5984 11.8887 8.6348 6.0202 6.5497 15.1489 2.5249 12.7671 19.6995 3.1206 26.5197 9.3522 11.0357 2.7499 0.0993 8.5163 4.0396 10.0655 72.0666 115.5598 35.5804 20.8447 32.8059 48.3077 14.7324 7.5318 50.7759 67.9432 30.7293 3.7246 27.1398 93.4644 34.1886 21.6000 3.3737 2.1774 0.2991 1.7832 10.8397 22.0868 25.9237 34.1311 23.9892 12.1916 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.05 0.00 0.07 0.00 0.00 -0.04 0.06 0.00 -0.01 0.01 -0.01 -0.02 -0.03 0.01 0.07 0.07 -0.01 0.00 -0.02 0.01 0.09 0.08 0.00 0.00 0.00 0.00 0.08 0.00 0.00 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