Gaussian 09 GINC-KIMIK2065 CBGUSER 000288919 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23809999999986 0 1 AuxInfo=1/0/N:10,22,19,18,23,6,7,20,15,14,21,4,5,13,16,11,9,8,17,12,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:43NN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s4;s5;s3;s3;s6s7;s9;s2s8s11;s8;s9;s11;s13;s2s16;s14;s15s18;s16;s17;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s13;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25942.inp" -scrdir="/scratch/" chk=000288919.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288919 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 14 14 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 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 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 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 3 4 5 12 17 8 9 24 6 25 26 7 27 28 10 29 30 10 31 32 12 13 11 14 33 34 12 15 16 35 18 36 19 37 17 20 21 19 38 39 22 40 23 41 23 42 43 1.4879 1.5003 1.5007 1.3204 1.4021 1.527 1.5295 1.1241 1.5371 1.1128 1.1114 1.5381 1.1121 1.1113 1.5336 1.1086 1.1051 1.5337 1.1047 1.1088 1.4653 1.359 1.4243 1.3842 1.1063 1.1056 1.4736 1.387 1.44 1.0893 1.4079 1.089 1.4066 1.0899 1.4249 1.4249 1.4299 1.3953 1.0896 1.0888 1.3757 1.0891 1.3741 1.0913 1.4232 1.089 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 12 1 1 1 8 8 9 1 1 1 6 6 25 1 1 1 7 7 27 4 4 4 10 10 29 5 5 5 10 10 31 3 3 12 3 3 11 6 6 6 7 7 33 9 9 12 2 2 8 8 8 16 9 9 18 11 11 19 13 13 17 2 2 16 14 14 19 15 15 18 16 16 22 17 17 23 20 20 23 21 21 22 1 1 1 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 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 5 17 8 9 24 9 24 24 6 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 10 31 32 31 32 32 12 13 13 11 14 14 7 33 34 33 34 34 12 15 15 8 11 11 16 35 35 18 36 36 19 37 37 17 20 20 16 21 21 19 38 38 18 39 39 22 40 40 23 41 41 23 42 42 22 43 43 112.4689 111.5396 111.4123 116.7045 117.6737 110.6665 107.9323 102.3657 109.1222 108.7586 109.6507 107.8534 112.4917 109.6732 110.158 106.9265 109.4681 112.6722 108.0785 109.8084 109.492 107.2474 111.1735 109.3559 109.5459 109.6365 110.5702 106.439 111.0913 109.6478 109.3184 110.6095 109.5547 106.5046 109.7765 131.082 119.1359 111.2047 128.2977 120.4911 109.8996 110.1561 110.1768 110.2239 110.1638 106.1612 108.6003 121.0493 130.3501 124.3648 127.6233 108.0118 118.4552 122.3776 119.167 118.3907 120.6682 120.9369 118.196 120.5823 121.2216 118.9599 122.1742 118.8659 122.3793 117.8206 119.8001 121.0754 119.1521 119.7725 120.7951 119.3025 119.9023 120.3706 118.8314 120.798 119.7444 118.3161 121.9395 120.5755 120.6932 118.7313 120.6434 120.5885 118.7681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 17 17 12 12 1 1 9 9 24 24 1 1 8 8 24 24 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 13 13 3 3 12 12 3 3 14 14 3 3 11 11 9 9 15 15 9 9 12 12 8 8 35 35 9 9 36 36 11 11 37 37 13 13 20 20 13 13 17 17 2 2 16 16 14 14 38 38 16 16 40 40 17 17 41 41 20 20 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 17 17 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 8 9 24 8 9 24 6 25 26 6 25 26 7 27 28 7 27 28 8 11 16 21 12 13 12 13 12 13 11 14 11 14 11 14 10 29 30 10 29 30 10 29 30 10 31 32 10 31 32 10 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 2 11 2 11 16 35 16 35 12 15 12 15 18 36 18 36 2 8 2 8 19 37 19 37 17 20 17 20 19 38 19 38 18 39 18 39 2 21 2 21 22 40 22 40 23 41 23 41 15 39 15 39 23 42 23 42 22 43 22 43 21 43 21 43 51.4354 -65.7105 175.3873 -74.5778 168.2763 49.3741 174.104 54.7257 -62.9468 -59.8139 -179.1922 63.1352 -173.426 64.0812 -54.2378 59.9814 -62.5114 179.1696 -0.1479 179.7301 0.0931 -179.9048 -123.2737 57.6123 -1.743 179.143 113.3735 -65.7406 128.2813 -52.6559 2.0629 -178.8742 -113.3181 65.7448 57.1232 -64.0777 179.6264 175.3777 54.1767 -62.1191 -67.1955 171.6035 55.3077 -57.5286 179.9036 63.4923 66.6565 -55.9113 -172.3226 -175.8404 61.5918 -54.8195 -55.1218 66.5125 -176.6946 65.9145 -172.4512 -55.6583 -177.0313 -55.397 61.3959 55.3471 -66.2467 176.9277 177.3571 55.7633 -61.0623 -65.5348 172.8714 56.0458 -179.2179 0.8837 0.0176 -179.8809 179.2129 -0.9375 0.1674 -179.983 -1.6345 178.5646 179.219 -0.5819 -178.5181 2.2242 0.4679 -178.7897 -179.4388 0.4554 0.3374 -179.7684 0.2588 -179.8082 -179.4935 0.4394 -0.2151 179.8604 179.9303 0.0058 -0.0569 179.9909 179.1986 -0.7536 0.1547 -179.946 -179.7778 0.1215 0.0859 -179.9161 -179.9871 0.0108 179.922 -0.0489 -0.0025 -179.9734 179.9844 -0.0274 -0.0136 179.9746 -0.2606 179.8407 179.6913 -0.2074 -0.0033 -179.9833 179.9671 -0.013 0.0079 179.9943 -179.9799 0.0065 0.0005 -179.9861 179.981 -0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 14099 LenP2D= 44915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.28D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00496 0.00538 0.00542 0.00762 0.00790 0.01056 0.01300 0.01398 0.01467 0.01676 0.01733 0.01740 0.01815 0.01947 0.01960 0.02020 0.02052 0.02081 0.02083 0.02093 0.02101 0.02142 0.02146 0.02164 0.02166 0.02169 0.02204 0.02251 0.02422 0.02778 0.03984 0.04314 0.04406 0.04856 0.05000 0.05059 0.05425 0.05637 0.05862 0.06016 0.06611 0.06947 0.07925 0.07929 0.07978 0.08310 0.08732 0.08797 0.09111 0.11964 0.12284 0.13763 0.15155 0.15678 0.15889 0.15999 0.16000 0.16000 0.16000 0.16007 0.16009 0.16043 0.16408 0.18711 0.20963 0.21802 0.21995 0.22017 0.22347 0.22677 0.23686 0.24297 0.24506 0.24574 0.24954 0.25072 0.26528 0.27489 0.28091 0.28226 0.28717 0.29070 0.30503 0.31163 0.31458 0.32019 0.32339 0.32439 0.32481 0.32737 0.32751 0.32835 0.33020 0.33089 0.33133 0.33208 0.34239 0.34573 0.34668 0.34827 0.34848 0.34877 0.34922 0.34930 0.34944 0.35046 0.35897 0.37079 0.38455 0.38698 0.39258 0.40707 0.41646 0.41917 0.42906 0.44035 0.45317 0.46873 0.48113 0.48378 0.50449 0.52363 0.58338 RFO step: Lambda=-2.57182954D-07. 1 2 3 0.00158250 0.00000118 0.00000000 0.00000086 0.00000049 0.00000049 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 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 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 2.80838 2.80736 2.80143 2.53937 2.63506 2.91746 2.90138 2.09870 2.91575 2.08736 2.11525 2.91743 2.11887 2.09183 2.92258 2.09208 2.09202 2.92322 2.09250 2.09192 2.74239 2.62186 2.68761 2.65457 2.09771 2.09070 2.78818 2.66649 2.72322 2.07081 2.67877 2.06948 2.67095 2.06812 2.74696 2.70332 2.70265 2.68344 2.07113 2.07076 2.64318 2.07336 2.64263 2.06817 2.70291 2.07021 2.07037 2.00520 2.00655 1.95630 2.02782 2.06295 1.96048 1.84876 1.77436 1.90451 1.91019 1.92436 1.89220 1.94193 1.92526 1.90501 1.87454 1.92486 1.95331 1.89441 1.88754 1.92654 1.87682 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2.07040 2.00541 2.00674 1.95693 2.02792 2.06349 1.96072 1.84890 1.77419 1.90422 1.90961 1.92446 1.89237 1.94206 1.92506 1.90503 1.87431 1.92486 1.95355 1.89452 1.88745 1.92638 1.87669 1.93388 1.89841 1.90777 1.91306 1.93000 1.87964 1.92892 1.91007 1.89779 1.93152 1.91340 1.88121 1.91951 2.29628 2.06735 1.94362 2.23601 2.10354 1.92502 1.90686 1.92997 1.90688 1.92797 1.86602 1.89644 2.11433 2.27240 2.18987 2.20242 1.89087 2.07227 2.13201 2.07886 2.07035 2.09961 2.11314 2.06470 2.09669 2.12178 2.06809 2.13921 2.07587 2.14064 2.06329 2.07924 2.10765 2.09019 2.08535 2.10567 2.09175 2.08575 2.10722 2.07652 2.09944 2.10453 2.05090 2.12776 2.09839 2.09672 2.08808 2.10112 2.09528 2.08679 0.92799 -1.13040 3.06871 -1.38283 2.84197 0.75790 2.90720 0.79802 -1.25953 -1.04194 3.13206 1.07452 -2.90152 1.27952 -0.78910 1.04827 -1.05388 -3.12250 -0.00872 -3.14138 0.01623 -3.13189 -2.15688 0.99646 -0.00224 -3.13208 2.01369 -1.11615 2.23480 -0.90261 0.01184 -3.12557 -2.00013 1.14565 0.97977 -1.12426 3.11101 3.06929 0.96526 -1.08266 -1.15859 3.02056 0.97264 -0.99013 -3.12157 1.11086 1.15126 -0.98017 -3.03093 -3.08343 1.06833 -0.98243 -0.94105 1.15525 -3.07875 1.15426 -3.03263 -0.98345 -3.05924 -0.96295 1.08624 0.94410 -1.15218 3.08298 3.06289 0.96660 -1.08142 -1.14753 3.03937 0.99135 -3.14155 -0.00755 -0.00996 3.12404 -3.13350 0.01691 0.02066 -3.11212 -0.01706 3.12953 3.12070 -0.01589 -3.13142 0.02358 0.01469 -3.11349 -3.13411 0.01514 0.00188 -3.13205 0.00556 -3.13960 -3.12983 0.00819 -0.01356 3.13215 3.11949 -0.01799 -0.00379 3.13855 3.12428 -0.01656 0.00540 -3.14124 -3.13257 0.00397 -0.00555 -3.14056 3.13208 -0.00293 3.14021 -0.00275 0.00275 -3.14021 -3.13479 0.00594 0.00051 3.14125 -0.00635 3.14027 3.13449 -0.00207 -0.00012 3.14129 -3.14034 0.00108 0.00215 -3.14100 -3.13855 0.00149 -0.00237 3.14077 3.13940 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000020 0.007488 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.616871e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 3 4 5 12 17 8 9 24 6 25 26 7 27 28 10 29 30 10 31 32 12 13 11 14 33 34 12 15 16 35 18 36 19 37 17 20 21 19 38 39 22 40 23 41 23 42 43 1.4861 1.4856 1.4825 1.3438 1.3944 1.5439 1.5353 1.1106 1.543 1.1046 1.1193 1.5438 1.1213 1.1069 1.5466 1.1071 1.1071 1.5469 1.1073 1.107 1.4512 1.3874 1.4222 1.4047 1.1101 1.1064 1.4754 1.411 1.4411 1.0958 1.4175 1.0951 1.4134 1.0944 1.4536 1.4305 1.4302 1.42 1.096 1.0958 1.3987 1.0972 1.3984 1.0944 1.4303 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 12 1 1 1 8 8 9 1 1 1 6 6 25 1 1 1 7 7 27 4 4 4 10 10 29 5 5 5 10 10 31 3 3 12 3 3 11 6 6 6 7 7 33 9 9 12 2 2 8 8 8 16 9 9 18 11 11 19 13 13 17 2 2 16 14 14 19 15 15 18 16 16 22 17 17 23 20 20 23 21 21 22 1 1 1 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 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 5 17 8 9 24 9 24 24 6 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 10 31 32 31 32 32 12 13 13 11 14 14 7 33 34 33 34 34 12 15 15 8 11 11 16 35 35 18 36 36 19 37 37 17 20 20 16 21 21 19 38 38 18 39 39 22 40 40 23 41 41 23 42 42 22 43 43 114.8895 114.9669 112.0876 116.1855 118.1982 112.327 105.926 101.6632 109.1204 109.446 110.2575 108.4152 111.2641 110.3095 109.1491 107.4033 110.2861 111.9165 108.5415 108.1481 110.3826 107.5337 110.7925 108.7675 109.3214 109.6118 110.5676 107.708 110.5123 109.4565 108.7283 110.6529 109.6297 107.7973 109.9768 131.5759 118.4444 111.3558 128.1155 120.5282 110.3066 109.2462 110.5743 109.2478 110.462 106.928 108.6563 121.1404 130.2025 125.4807 126.1784 108.3387 118.7379 122.1508 119.1094 118.6191 120.2933 121.0832 118.2964 120.1261 121.5771 118.4927 122.5693 118.9375 122.6453 118.2315 119.1223 120.7593 119.766 119.4747 120.65 119.8545 119.495 120.7385 118.9853 120.2762 120.5874 117.5093 121.9032 120.2281 120.1235 119.6483 120.3858 120.04 119.5742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 17 17 12 12 1 1 9 9 24 24 1 1 8 8 24 24 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 13 13 3 3 12 12 3 3 14 14 3 3 11 11 9 9 15 15 9 9 12 12 8 8 35 35 9 9 36 36 11 11 37 37 13 13 20 20 13 13 17 17 2 2 16 16 14 14 38 38 16 16 40 40 17 17 41 41 20 20 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 17 17 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 8 9 24 8 9 24 6 25 26 6 25 26 7 27 28 7 27 28 8 11 16 21 12 13 12 13 12 13 11 14 11 14 11 14 10 29 30 10 29 30 10 29 30 10 31 32 10 31 32 10 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 2 11 2 11 16 35 16 35 12 15 12 15 18 36 18 36 2 8 2 8 19 37 19 37 17 20 17 20 19 38 19 38 18 39 18 39 2 21 2 21 22 40 22 40 23 41 23 41 15 39 15 39 23 42 23 42 22 43 22 43 21 43 21 53.205 -64.7099 175.854 -79.1154 162.9697 43.5336 166.5747 45.7225 -72.1718 -59.76 179.3878 61.4935 -166.2617 73.2969 -45.2225 60.1107 -60.3307 -178.8501 -0.5246 -179.9252 0.9334 -179.4214 -123.5008 57.1443 -0.0783 -179.4331 115.4748 -63.88 127.9885 -51.7677 0.6617 -179.0945 -114.6519 65.592 56.171 -64.374 178.2676 175.8831 55.3381 -62.0203 -66.3343 173.1207 55.7623 -56.7406 -178.8512 63.629 65.9382 -56.1724 -173.6921 -176.6747 61.2147 -56.305 -53.9067 66.1929 -176.3895 66.1352 -173.7652 -56.3476 -175.272 -55.1724 62.2452 54.0692 -66.0294 176.618 175.4743 55.3757 -61.977 -65.7596 174.1418 56.7892 -179.9888 -0.4985 -0.5377 178.9526 -179.5233 0.9846 1.1662 -178.3258 -0.9997 179.309 178.7776 -0.9137 -179.4208 1.3399 0.8428 -178.3964 -179.5921 0.9221 0.0619 -179.4239 0.3255 -179.8991 -179.2915 0.4839 -0.7784 179.4625 178.7293 -1.0298 -0.22 179.8234 179.0131 -0.9436 0.3009 -179.9856 -179.4711 0.2425 -0.3086 -179.9508 179.4594 -0.1828 179.9243 -0.1571 0.1662 -179.9152 -179.6161 0.3291 0.0419 179.9871 -0.3574 179.9281 179.5994 -0.1152 -0.0073 179.981 -179.9249 0.0634 0.119 -179.9702 -179.8238 0.087 -0.1383 179.9505 179.8734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23809999999986 AuxInfo=1/0/N:10,22,19,18,23,6,7,20,15,14,21,4,5,13,16,11,9,8,17,12,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:43NN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s4;s5;s3;s3;s6s7;s9;s2s8s11;s8;s9;s11;s13;s2s16;s14;s15s18;s16;s17;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s13;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.806855 0.000000 1.487925 3.717911 0.000000 1.500309 4.734328 2.484185 0.000000 1.500749 5.621622 2.471000 2.479350 0.000000 2.482849 6.231747 3.825220 1.537078 2.931441 0.000000 2.481277 6.939833 3.815517 2.930279 1.538125 2.511038 0.000000 2.579907 2.464750 1.526959 3.014784 3.213307 4.489369 4.627699 0.000000 2.481831 3.635099 1.529455 3.017204 3.815518 4.348796 4.941439 2.381408 0.000000 2.929964 6.946250 4.348932 2.533287 2.532923 1.533636 1.533657 4.939212 5.270049 0.000000 3.549043 2.508089 2.437994 3.711855 4.812309 5.169101 6.017531 2.377814 1.424323 6.160375 0.000000 3.605036 1.320410 2.448052 3.716254 4.549217 5.251006 5.878245 1.465339 2.353514 6.000913 1.473575 0.000000 3.319360 2.873953 2.627853 3.665702 3.391865 4.968436 4.769873 1.358962 3.726989 5.076643 3.656458 2.435795 0.000000 3.125021 4.888964 2.622845 3.654024 4.489837 4.665038 5.349878 3.743281 1.384194 5.702029 2.438323 3.667061 5.068910 0.000000 4.758774 3.177704 3.752967 4.769721 6.110720 6.118677 7.224875 3.739559 2.447531 7.273336 1.387019 2.596515 4.964799 2.842087 0.000000 4.655408 2.477025 3.890412 4.739903 4.784024 6.046598 6.084786 2.405276 4.701184 6.210444 4.213123 2.758585 1.440037 6.084610 5.322734 0.000000 5.230537 1.402065 4.276706 5.161218 5.708050 6.576626 7.021913 2.777942 4.629757 7.030225 3.738645 2.318012 2.467975 5.974958 4.562769 1.424852 0.000000 4.447255 5.250559 3.867278 4.718343 5.862263 5.695994 6.682808 4.719713 2.398172 6.891434 2.776350 4.229975 6.078496 1.407854 2.436128 6.896596 6.514849 0.000000 5.111060 4.561570 4.302143 5.187043 6.544089 6.338349 7.500963 4.720109 2.786302 7.585384 2.397036 3.823106 6.037876 2.440643 1.406551 6.581668 5.929367 1.395284 0.000000 5.725063 3.756925 5.126601 5.781838 5.552621 6.921703 6.732925 3.723666 6.076687 6.841201 5.638038 4.181205 2.507865 7.454534 6.730139 1.424918 2.453751 8.311293 8.003656 0.000000 6.635382 2.425211 5.703099 6.456528 7.073527 7.819864 8.345921 4.207820 5.965477 8.264330 4.930086 3.614470 3.778658 7.274062 5.513294 2.469783 1.429885 7.673877 6.917794 2.823375 0.000000 6.980212 4.210317 6.313683 6.913998 6.899262 8.065070 8.056417 4.835062 7.096214 8.058906 6.443317 4.972698 3.758231 8.479552 7.364677 2.430049 2.808986 9.198306 8.715698 1.375704 2.430497 0.000000 7.374419 3.683823 6.557253 7.207858 7.567540 8.467923 8.783656 5.030369 7.047511 8.704562 6.142736 4.742568 4.259689 8.399174 6.834893 2.820082 2.425371 8.913747 8.232872 2.431042 1.374123 1.423209 0.000000 2.123098 4.350933 1.124123 3.437687 2.614701 4.605141 4.018693 2.172521 2.169948 4.890907 3.131245 3.147759 3.009576 2.986464 4.367515 4.308490 4.813031 4.259975 4.810791 5.437844 6.219133 6.662953 6.998084 0.000000 2.124378 4.496327 2.671916 1.112808 3.426746 2.180052 3.922147 3.216066 2.588387 3.494271 3.139429 3.479584 4.138478 3.061294 3.968774 5.071982 5.191045 3.893428 4.279900 6.254166 6.443715 7.278836 7.360804 3.715374 0.000000 2.182183 4.228574 2.807383 1.111408 2.797753 2.185234 3.385756 2.742293 3.498035 2.845679 3.841611 3.442921 3.074592 4.409312 4.954011 3.952638 4.427822 5.401179 5.630997 4.892677 5.642343 5.968544 6.292427 3.795074 1.787103 0.000000 2.185328 5.273251 2.802865 2.795896 1.112099 3.378544 2.182182 2.982537 4.259520 2.835716 4.988715 4.393373 2.724487 5.176933 6.346064 4.015468 5.103381 6.498090 6.990361 4.603848 6.392281 5.954520 6.734969 3.020050 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19.3828 -6.3900 8.0919 0.2072 -6.3902 7.7493 -5369.1593 -3701.7229 -624.2947 287.0101 123.5861 268.1237 -75.9046 46.4841 6.5669 -1532.8171 -1169.7590 -755.6815 -50.5155 -16.5206 44.5140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:10,22,19,18,23,6,7,20,15,14,21,4,5,13,16,11,9,8,17,12,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:43NN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s4;s5;s3;s3;s6s7;s9;s2s8s11;s8;s9;s11;s13;s2s16;s14;s15s18;s16;s17;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s13;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.844756 0.000000 1.486130 3.753410 0.000000 1.485589 4.841102 2.504781 0.000000 1.482453 5.751434 2.503217 2.461887 0.000000 2.484948 6.360205 3.834885 1.542951 2.936272 0.000000 2.483567 7.100872 3.833834 2.939838 1.543838 2.538755 0.000000 2.600069 2.485062 1.543855 3.088926 3.322686 4.590608 4.757874 0.000000 2.509874 3.651506 1.535342 3.075533 3.838868 4.348717 4.933502 2.387286 0.000000 2.929530 7.159300 4.386360 2.542977 2.539685 1.546564 1.546900 5.105251 5.288242 0.000000 3.569155 2.514637 2.443428 3.787930 4.860392 5.203237 6.052417 2.372828 1.422220 6.233221 0.000000 3.614624 1.343776 2.453641 3.792545 4.629209 5.329675 5.973732 1.451210 2.354179 6.142044 1.475442 0.000000 3.368428 2.894766 2.674199 3.767387 3.563902 5.144041 4.995925 1.387427 3.762930 5.341999 3.674690 2.439056 0.000000 3.167621 4.919292 2.644444 3.702284 4.487466 4.613250 5.280090 3.770656 1.404740 5.647020 2.454725 3.687941 5.127699 0.000000 4.804429 3.179500 3.782405 4.866879 6.172862 6.155943 7.262643 3.756302 2.467663 7.347245 1.411047 2.618340 4.999502 2.865545 0.000000 4.699895 2.498852 3.935592 4.845806 4.959115 6.236363 6.331552 2.433975 4.733590 6.509104 4.231335 2.771664 1.441066 6.137850 5.350144 0.000000 5.271164 1.394413 4.316139 5.267802 5.870807 6.742675 7.241202 2.802312 4.645581 7.304157 3.738159 2.324616 2.487635 6.006875 4.558812 1.453631 0.000000 4.499725 5.280837 3.899120 4.786805 5.874170 5.653512 6.623551 4.753332 2.426998 6.847863 2.806282 4.262258 6.140726 1.417546 2.461809 6.952231 6.543721 0.000000 5.169307 4.572193 4.339090 5.279908 6.588875 6.342033 7.497021 4.747562 2.816669 7.606841 2.424782 3.850333 6.087759 2.466746 1.413403 6.621487 5.935966 1.420013 0.000000 5.782503 3.779425 5.182715 5.895293 5.756128 7.148983 7.036040 3.761739 6.118120 7.197562 5.661827 4.199802 2.518450 7.517753 6.760436 1.430535 2.484311 8.374488 8.047700 0.000000 6.674317 2.424151 5.743169 6.562168 7.239607 7.994151 8.579460 4.232422 5.983184 8.557390 4.935414 3.630019 3.791965 7.306198 5.509784 2.486363 1.430179 7.702291 6.921908 2.841839 0.000000 7.056068 4.243289 6.389524 7.047905 7.122113 8.312976 8.382913 4.892664 7.153464 8.443426 6.482403 5.011820 3.791253 8.556687 7.402441 2.459316 2.849653 9.272292 8.765741 1.398711 2.454555 0.000000 7.440368 3.709995 6.625098 7.336930 7.772293 8.690144 9.076325 5.081263 7.094548 9.057965 6.175086 4.781264 4.290485 8.462728 6.859753 2.849978 2.456905 8.972998 8.266605 2.452871 1.398419 1.430316 0.000000 2.085126 4.393459 1.110585 3.415408 2.589519 4.564516 3.964187 2.177183 2.173940 4.859896 3.143121 3.157345 3.036264 3.007730 4.407430 4.346756 4.857938 4.297525 4.858476 5.486522 6.268290 6.737569 7.071505 0.000000 2.112780 4.479137 2.644729 1.104585 3.403800 2.187216 3.934184 3.182033 2.625227 3.504101 3.157314 3.452017 4.121269 3.141603 4.025360 5.043996 5.156387 3.994973 4.372592 6.232061 6.406403 7.270163 7.344378 3.676526 0.000000 2.160105 4.479148 2.894777 1.119344 2.757684 2.183276 3.368203 2.913862 3.656019 2.833468 4.052987 3.657643 3.234052 4.545670 5.192546 4.137248 4.654648 5.575574 5.850402 5.052331 5.864018 6.160116 6.510355 3.823069 1.792387 0.000000 2.166967 5.511853 2.912670 2.758434 1.121258 3.352762 2.172328 3.193397 4.364217 2.811653 5.131879 4.576528 3.003087 5.248570 6.503866 4.293533 5.376104 6.589372 7.122771 4.895754 6.664360 6.262692 7.035218 3.090065 3.756214 2.580177 0.000000 2.113445 6.042655 2.642890 3.407628 1.106948 3.937687 2.190703 3.558729 3.992692 3.505047 5.083290 4.893534 3.792525 4.573719 6.394036 5.222021 6.165133 5.987578 6.763179 5.997124 7.546138 7.384626 8.066896 2.243485 4.214735 3.752625 1.797332 0.000000 2.757258 6.861364 4.056156 2.169205 3.358005 1.107079 2.827548 5.084437 4.311954 2.183311 5.323718 5.730316 5.835054 4.230187 6.140244 6.995203 7.410983 5.205085 6.077491 8.007591 8.705096 9.188995 9.501279 4.689417 2.479244 3.090928 4.046960 4.177655 0.000000 3.437779 6.652259 4.659032 2.176369 3.930451 1.107051 3.505502 5.198185 5.030964 2.195541 5.680853 5.769010 5.688809 5.307083 6.511441 6.605655 7.012031 6.176536 6.725865 7.462855 8.152149 8.517838 8.828357 5.500466 2.530850 2.479621 4.157191 4.977727 1.787946 0.000000 3.437325 7.836157 4.658949 3.936806 2.179083 3.506465 1.107306 5.452546 5.885456 2.197116 6.978428 6.768057 5.460473 6.284125 8.240693 6.762496 7.821835 7.654557 8.525457 7.279787 9.119530 8.638259 9.475314 4.634210 4.977438 4.178665 2.470429 2.530849 3.849033 4.358862 0.000000 2.749792 7.580216 4.048742 3.353907 2.169412 2.824648 1.106996 5.237677 4.922130 2.183775 6.188571 6.356412 5.693515 4.975662 7.293959 7.079788 7.884207 6.286423 7.322981 7.897991 9.266696 9.251578 9.868664 4.069865 4.163219 4.053243 3.083946 2.487801 2.663241 3.847064 1.789103 0.000000 3.362984 7.015954 4.682739 2.830397 2.824711 2.180800 2.181115 5.078456 5.719185 1.110060 6.486216 6.150346 5.049359 6.296204 7.659518 6.077523 6.965765 7.492303 8.098494 6.591094 8.127069 7.789186 8.486666 5.204771 3.844388 2.665107 2.637170 3.839294 3.094470 2.495657 2.498705 3.095066 0.000000 3.925231 8.226134 5.405794 3.507348 3.504487 2.195102 2.193967 6.198106 6.213901 1.106353 7.206981 7.202542 6.444401 6.407455 8.251839 7.598870 8.389305 7.554798 8.396500 8.244877 9.624415 9.475981 10.107935 5.833110 4.352405 3.847548 3.824616 4.354365 2.507038 2.559205 2.557501 2.508627 1.780852 0.000000 3.365500 3.990229 3.003743 3.913480 3.087747 5.086484 4.466674 2.178054 4.359214 4.962335 4.550570 3.455552 1.095824 5.628626 5.927555 2.194072 3.480039 6.785413 6.909953 2.755511 4.675054 4.147274 4.936456 3.140834 4.522789 3.377156 2.331661 3.242499 5.819367 5.710082 4.740378 5.254066 4.600625 6.032047 0.000000 3.051787 5.821170 2.916769 3.756007 4.187088 4.371508 4.754057 4.307924 2.173609 5.255073 3.448338 4.526158 5.574398 1.095124 3.960540 6.738598 6.798223 2.193553 3.463649 8.056723 8.152197 9.193036 9.234086 3.069860 3.416237 4.738245 5.113933 4.193994 3.810336 5.183033 5.731482 4.258061 6.043192 5.904928 5.885561 0.000000 5.681566 2.991673 4.618988 5.630247 7.009836 6.959411 8.148925 4.274684 3.456832 8.159003 2.176903 2.918307 5.352844 3.959823 1.094402 5.413263 4.371562 3.462055 2.194403 6.757033 5.071322 7.199196 6.463614 5.256324 4.780912 5.790926 7.215888 7.258890 7.035416 7.212310 9.104526 8.262119 8.369383 9.086462 6.370455 5.054755 0.000000 5.248412 6.369218 4.812000 5.531589 6.569763 6.183098 7.150253 5.791827 3.422381 7.378003 3.902204 5.356868 7.176504 2.180198 3.448292 8.033126 7.639275 1.095995 2.179264 9.451359 8.787880 10.365333 10.066053 5.117943 4.755026 6.414598 7.382118 6.647128 5.564733 6.692169 8.180038 6.665450 8.125662 7.968462 7.765802 2.527139 4.362330 0.000000 6.240155 5.317638 5.434202 6.272153 7.670435 7.264623 8.534241 5.783194 3.912345 8.587732 3.422519 4.776271 7.096335 3.453083 2.177263 7.525050 6.708804 2.179323 1.095800 8.937505 7.559115 9.558011 8.938169 5.935028 5.308276 6.832244 8.207660 7.847437 6.949626 7.567801 9.576600 8.321960 9.092119 9.334566 7.956375 4.362260 2.532036 2.498800 0.000000 5.785243 4.674555 5.368188 5.988951 5.478196 7.105405 6.672429 4.125436 6.510205 6.917635 6.272908 4.866417 2.749786 7.877063 7.479920 2.184348 3.476566 8.867073 8.694410 1.097174 3.939013 2.169702 3.450565 5.556551 6.504480 5.140590 4.516173 5.673365 7.996303 7.473859 6.757781 7.591331 6.247780 7.923415 2.531307 8.284560 7.594519 9.915684 9.642547 0.000000 7.266169 2.608079 6.272141 7.089239 7.989152 8.531461 9.318419 4.842418 6.255104 9.243619 5.040560 3.943755 4.650736 7.486488 5.332644 3.465001 2.165437 7.682016 6.732705 3.935973 1.094428 3.459758 2.184264 6.841799 6.772918 6.469991 7.506189 8.306371 9.173542 8.635548 9.936987 9.939741 8.876039 10.298161 5.612735 8.419357 4.698221 8.738001 7.229755 5.033121 0.000000 7.918799 5.338474 7.333982 7.908670 7.840131 9.092617 9.036629 5.875071 8.182334 9.094242 7.560734 6.087056 4.681552 9.586943 8.497282 3.452612 3.945085 10.341844 9.857865 2.166690 3.440771 1.095507 2.190017 7.630028 8.208230 6.974147 6.904384 8.086226 10.013802 9.274362 9.183635 9.957012 8.357568 10.089614 4.856113 10.182519 8.288889 11.432721 10.653509 2.501669 4.361758 0.000000 8.514866 4.588196 7.693002 8.358061 8.859418 9.692699 10.145851 6.150403 8.092294 10.080017 7.094964 5.752503 5.386078 9.439890 7.655979 3.945500 3.450263 9.867722 9.069283 3.439241 2.165607 2.189284 1.095595 8.144266 8.323853 7.512588 8.107092 9.160671 10.513717 9.771437 10.534944 10.949029 9.476128 11.115289 6.015073 10.248188 7.145342 10.953443 9.662608 4.348160 2.525343 2.512967 0.000000 0.3416284 0.2036406 0.1389783 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= 263 263 263 264 264 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 14028 LenP2D= 44587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.34D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -920.171376462322 -920.287923900463 -0.116547438141 -920.458055459254 -0.170131558791 -920.463722379148 -0.005666919894 -920.488905906509 -0.025183527361 -920.490171394434 -0.001265487925 -920.490253493163 -0.000082098729 -920.490271757703 -0.000018264541 -920.490409942053 -0.000138184349 -920.490420744964 -0.000010802911 -920.490417569082 0.000003175882 -920.490421517603 -0.000003948522 -920.490421622053 -0.000000104450 -920.490421624490 -0.000000002437 -920.490421624890 -0.000000000400 -920.490421624962 -0.000000000072 -920.490421624954 0.000000000008 -920.490421625 17 9.163468348723e+02 -5.777710674389e+03 2.121013965621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22646346e-01 -9.57063496e-01 1.85017601e-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 7 7 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 -0.010363654 -0.008346162 0.001451803 -0.017219623 0.008796147 -0.005804040 0.007242121 0.004074931 0.005506538 0.009504768 0.006119885 0.001418558 0.011273382 0.003570533 0.002031338 0.002359768 0.002474824 -0.005247376 0.000743049 -0.004013761 0.005259892 0.017465153 0.018859669 -0.002621300 -0.016240603 -0.001237120 0.002412739 0.002530700 -0.005104681 -0.003019822 -0.005247025 -0.015111104 0.005552806 0.012601708 -0.015175996 0.007571137 -0.017774083 -0.008846623 0.001207390 0.009433929 -0.002651220 0.002295287 -0.001449854 0.012765634 -0.005429692 0.001064154 -0.012067195 0.004467275 0.004435779 0.018235160 -0.007037943 0.013745843 -0.003286185 0.002893988 -0.005934629 0.011680981 -0.005375042 0.012185253 -0.005302243 0.004134827 0.015141317 0.008922973 -0.001109662 -0.015530905 0.001926012 -0.003194104 -0.016269966 -0.006419978 -0.000087460 0.000599501 -0.002558171 -0.008105820 -0.001741063 -0.003717973 0.002338269 -0.003103252 -0.002144005 0.000728565 -0.001067890 -0.001894693 -0.002874607 -0.000885702 0.001258718 -0.002196406 -0.001059252 0.000484672 0.001501377 -0.001398332 0.000392739 -0.001533424 -0.001595860 -0.001510321 0.001009508 -0.001234766 0.001774009 -0.000389845 -0.002624497 0.000687035 0.000184743 0.000705048 -0.000766196 -0.000226713 -0.001465963 -0.002464766 0.002578829 0.002572688 -0.002748421 0.001414023 -0.002317722 0.001758067 -0.001149033 0.004178847 0.001806706 -0.000081076 0.001852689 0.004197218 -0.001427017 0.000137614 -0.004994208 0.002025029 0.001439652 0.001757373 -0.000473952 -0.003316447 -0.003157518 0.000769685 -0.003371874 0.001975251 -0.001369274 0.018859669 0.006708364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.497640443639 -920.497659908621 -0.000019464982 -920.497659105076 0.000000803544 -920.497660132645 -0.000001027569 -920.497660163397 -0.000000030752 -920.497660168882 -0.000000005485 -920.497660169286 -0.000000000404 -920.497660169325 -0.000000000039 -920.497660169285 0.000000000040 -920.497660169 9 9.157167280339e+02 -5.744278610036e+03 2.104674174110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 -13.994461 -13.992259 -9.944171 -9.941642 -9.940636 -9.923714 -9.920898 -9.920463 -9.916518 -9.912009 -9.911954 -9.911794 -9.911453 -9.910888 -9.910847 -9.909252 -9.907807 -9.905779 -9.905629 -9.904473 -9.891414 -9.890724 -9.888027 -0.868427 -0.846038 -0.791770 -0.770539 -0.747624 -0.719246 -0.708967 -0.684203 -0.678324 -0.670527 -0.659182 -0.625873 -0.595682 -0.569512 -0.561049 -0.547890 -0.544792 -0.530209 -0.517508 -0.489737 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22.665793 22.674018 22.681045 22.684304 22.697070 22.727968 22.746571 22.770726 22.796905 22.812252 31.553547 31.580491 22.045523 22.048593 15.957151 15.951644 15.953805 15.953462 15.952675 15.958193 15.952286 15.951979 15.954261 15.957924 15.955876 15.951364 15.955891 15.956108 15.956013 15.954095 15.954608 15.954059 15.957707 15.958457 15.957692 1.759785 1.705267 1.511640 1.585053 1.547579 1.513048 1.524958 1.612327 1.449127 1.667428 1.698787 1.610371 1.549707 1.575270 1.402182 1.545339 1.454444 1.471813 1.507579 1.231700 1.390755 1.188290 1.170187 1.145504 1.298246 1.313848 1.245034 1.349762 1.181619 1.247576 1.272219 1.106478 1.347924 1.235803 1.176777 1.271650 1.290678 1.298999 1.314504 1.202705 1.157373 1.455638 1.431838 1.475122 1.086257 1.165363 1.408886 1.119517 1.322533 1.309979 1.290353 1.154890 1.180264 1.261548 1.849060 1.323130 1.745282 1.512121 1.483352 1.413906 1.514295 1.489992 1.679300 1.173484 1.281178 1.129550 1.403143 1.086225 1.268217 1.211087 1.387168 1.191100 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2.833837 2.909327 2.954674 2.766398 2.853457 2.890812 2.850359 2.920632 2.869165 2.944458 2.762758 2.926622 2.953419 2.884721 2.818139 2.922989 2.599250 2.850647 2.638541 2.654862 2.644723 2.695768 2.890330 2.763029 2.634975 2.702147 2.706121 2.758236 3.026037 2.822379 3.010647 2.752845 2.824661 2.781362 2.849468 2.914151 3.121775 2.898188 3.606944 3.733102 3.885443 57.410184 57.408932 57.412471 57.411935 57.414398 57.400299 57.411437 57.404905 57.410985 57.399770 57.403662 57.409547 57.373594 57.396974 57.391690 57.407042 57.392185 57.398173 57.382920 57.387699 57.385002 80.071997 80.066427 9.157167280339D+02 PT3941.400S 2018-04-14T00:32:36.000+02:00 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 N N 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 -0.070247 0.049612 -0.378264 -0.361802 -0.360280 -0.402124 -0.400013 0.339268 0.339418 -0.405133 0.301179 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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 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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 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 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 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 1.15938 0.83088 0.82699 0.75806 1.20085 0.89855 0.91552 0.40149 0.05265 0.02303 1.15975 0.83026 0.88385 0.77314 0.92475 1.10954 0.88779 -0.13898 0.26278 0.27416 1.17432 0.81387 0.72315 0.67729 0.85207 0.84030 0.91843 0.14702 0.02809 0.21641 1.17432 0.81418 0.72905 0.64916 0.91550 0.93613 0.78244 0.16363 0.15400 0.04029 1.17434 0.81419 0.73190 0.63631 0.90653 0.81641 0.90495 0.16831 0.04546 0.15739 1.17429 0.81423 0.72389 0.62412 0.89638 0.85793 0.90452 0.16867 0.06044 0.16877 1.17429 0.81421 0.72338 0.62700 0.89659 0.89230 0.86893 0.17057 0.12379 0.09784 1.17438 0.81376 0.75392 0.38725 0.91454 0.89108 0.78449 -0.15256 -0.05043 0.13101 1.17438 0.81368 0.75240 0.44093 0.93071 0.87828 0.77834 -0.13620 -0.09417 0.13582 1.17430 0.81428 0.72399 0.61512 0.91552 0.87919 0.85832 0.20471 0.14122 0.07784 1.17433 0.81369 0.75316 0.46651 0.90455 0.91442 0.79811 -0.13520 -0.10638 0.13108 1.17438 0.81365 0.76540 0.43788 0.90161 0.89533 0.78177 0.03552 0.35918 0.25021 1.17435 0.81383 0.74656 0.62015 0.92041 0.91856 0.78137 0.04069 0.24691 0.23510 1.17436 0.81398 0.75003 0.57030 0.93325 0.90707 0.78101 0.14450 0.13398 0.23302 1.17437 0.81400 0.75217 0.56539 0.93161 0.90698 0.77630 0.14473 0.14455 0.22097 1.17434 0.81385 0.75612 0.40794 0.92148 0.89109 0.79700 -0.13188 -0.20315 0.13746 1.17438 0.81380 0.76368 0.41353 0.89660 0.87756 0.80242 -0.01903 0.12405 0.19196 1.17443 0.81414 0.75635 0.52598 0.93424 0.89114 0.77161 0.14059 0.01350 0.20849 1.17442 0.81413 0.75510 0.53194 0.91005 0.91307 0.77766 -0.02459 0.15311 0.22446 1.17438 0.81402 0.75151 0.55910 0.91345 0.91061 0.79101 0.06203 0.19963 0.24140 1.17439 0.81400 0.75534 0.54772 0.90952 0.92114 0.77950 0.02971 0.17448 0.22751 1.17441 0.81412 0.75376 0.54145 0.93295 0.89302 0.77840 0.11543 0.04962 0.20167 1.17442 0.81413 0.75527 0.54659 0.93685 0.88841 0.77751 0.11194 0.01323 0.21396 0.50995 0.24345 0.51635 0.24883 0.51123 0.30197 0.51302 0.31932 0.51747 0.27501 0.51215 0.28296 0.51356 0.29205 0.51379 0.29554 0.51205 0.28382 0.51301 0.29686 0.51552 0.26925 0.51603 0.23060 0.51432 0.22154 0.51304 0.21135 0.51585 0.25763 0.51580 0.25572 0.51590 0.25008 0.51266 0.22336 0.51591 0.25544 0.51557 0.25367 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 N N 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 -0.067396 0.032969 -0.390946 -0.358690 -0.355786 -0.393228 -0.388914 0.352571 0.325816 -0.404488 0.285719 -0.414918 -0.497935 -0.441497 -0.431060 0.435749 -0.038960 -0.230450 -0.229350 -0.417128 -0.333319 -0.254835 -0.232321 0.246597 0.234816 0.186808 0.167662 0.207526 0.204886 0.194386 0.190673 0.204136 0.190135 0.215228 0.253373 0.264140 0.275605 0.226519 0.228477 0.234025 0.263986 0.228654 0.230766 0.00000 1.79544279e-01 -9.70678162e-01 2.05145252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4564 -2.4672 0.5214 2.5627 -120.9035 -127.0229 -136.4505 4.9377 0.2654 -4.8637 7.2221 1.1027 -8.3248 4.9377 0.2654 -4.8637 -48.7329 33.6176 11.4448 14.8007 18.6524 -5.4606 10.4930 -1.6002 -6.8982 8.1602 -5573.9685 -3747.9761 -623.6107 373.7715 141.4889 363.4538 -77.9172 67.0064 6.8744 -1577.7881 -1218.8174 -764.3141 -59.1877 -7.8540 76.7362 0 -920.4976602 6.27E-9 4.52E-5 5.3694681,0.8198308,-6.1892989,3.6710281,0.1973047,-3.6160275 C01 [X(C21H20N2)] 0.1795443 -0.9706782 0.2051453 @ -0.000056439 -0.000018916 -0.000020966 0.000078508 -0.000052165 0.000019972 0.000063476 -0.000178837 -0.000066120 0.000031900 0.000012428 0.000021549 0.000014704 -0.000003696 -0.000000854 -0.000036181 -0.000022909 0.000046479 -0.000033034 0.000044371 -0.000056349 -0.000049861 -0.000031348 -0.000016012 0.000053197 0.000048615 0.000045582 0.000025149 0.000025021 0.000013478 -0.000008608 0.000013743 -0.000067300 -0.000092906 0.000196529 0.000038050 0.000058803 -0.000002266 0.000021656 -0.000086245 -0.000069440 0.000028520 -0.000094448 -0.000089053 0.000004095 -0.000007650 0.000137645 -0.000047827 -0.000002417 -0.000146426 0.000026685 -0.000010400 0.000084694 -0.000033833 0.000104323 0.000011455 0.000025569 -0.000048434 -0.000014775 -0.000005089 0.000002978 0.000045802 0.000000350 0.000031522 -0.000080012 0.000039066 0.000007019 0.000079602 -0.000031017 -0.000013026 0.000035475 -0.000006571 0.000003196 0.000010019 -0.000020341 -0.000000055 0.000009563 -0.000001055 0.000029073 -0.000005458 0.000004807 0.000002973 -0.000015179 0.000030582 0.000022705 0.000004099 -0.000010553 0.000000257 0.000029243 -0.000008285 -0.000002974 0.000003552 0.000028680 0.000012067 -0.000008350 0.000002169 -0.000009951 -0.000020565 -0.000013745 -0.000006385 -0.000012644 -0.000009374 -0.000012918 -0.000016870 0.000004320 0.000028526 -0.000005905 -0.000002177 -0.000000041 0.000024030 -0.000000565 0.000018400 -0.000016189 0.000009574 -0.000018143 0.000012944 -0.000001681 0.000024483 -0.000020658 0.000010653 0.000016645 0.000004360 0.000001778 -0.000018099 0.000012443 -0.000007794 -0.000021689 -0.000013974 0.000003894 280.23809999999986 AuxInfo=1/0/N:10,22,19,18,23,6,7,20,15,14,21,4,5,13,16,11,9,8,17,12,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:43NN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s4;s5;s3;s3;s6s7;s9;s2s8s11;s8;s9;s11;s13;s2s16;s14;s15s18;s16;s17;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s13;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000288919 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:10,22,19,18,23,6,7,20,15,14,21,4,5,13,16,11,9,8,17,12,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:43NN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s4;s5;s3;s3;s6s7;s9;s2s8s11;s8;s9;s11;s13;s2s16;s14;s15s18;s16;s17;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s13;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2780.inp" -scrdir="/scratch/" chk=000288919-Freq.chk nprocshared=4 mem=3GB #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 000288919 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 14 14 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 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 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 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 (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| 0.000317 0.000081 0.093698 0.026393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.256529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1803.3900308665 270 632 270 80 80 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 43 43 43 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 0 280.23809999999986 AuxInfo=1/0/N:10,22,19,18,23,6,7,20,15,14,21,4,5,13,16,11,9,8,17,12,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:43NN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s4;s5;s3;s3;s6s7;s9;s2s8s11;s8;s9;s11;s13;s2s16;s14;s15s18;s16;s17;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s13;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.844756 0.000000 1.486130 3.753410 0.000000 1.485589 4.841102 2.504781 0.000000 1.482453 5.751434 2.503218 2.461887 0.000000 2.484948 6.360205 3.834885 1.542951 2.936271 0.000000 2.483566 7.100872 3.833834 2.939838 1.543837 2.538755 0.000000 2.600069 2.485062 1.543856 3.088926 3.322687 4.590608 4.757874 0.000000 2.509874 3.651506 1.535342 3.075533 3.838868 4.348716 4.933502 2.387286 0.000000 2.929530 7.159300 4.386361 2.542977 2.539684 1.546564 1.546900 5.105251 5.288242 0.000000 3.569156 2.514637 2.443427 3.787930 4.860392 5.203236 6.052417 2.372828 1.422221 6.233221 0.000000 3.614623 1.343776 2.453641 3.792545 4.629209 5.329675 5.973732 1.451209 2.354179 6.142044 1.475442 0.000000 3.368428 2.894767 2.674200 3.767387 3.563903 5.144041 4.995924 1.387428 3.762931 5.342000 3.674691 2.439057 0.000000 3.167621 4.919291 2.644443 3.702284 4.487466 4.613250 5.280090 3.770656 1.404740 5.647020 2.454725 3.687941 5.127699 0.000000 4.804430 3.179500 3.782405 4.866880 6.172862 6.155943 7.262643 3.756302 2.467664 7.347246 1.411047 2.618340 4.999503 2.865546 0.000000 4.699894 2.498852 3.935592 4.845806 4.959115 6.236362 6.331551 2.433975 4.733590 6.509104 4.231334 2.771664 1.441065 6.137849 5.350144 0.000000 5.271164 1.394413 4.316139 5.267802 5.870807 6.742675 7.241201 2.802311 4.645581 7.304157 3.738158 2.324616 2.487635 6.006875 4.558811 1.453631 0.000000 4.499725 5.280836 3.899119 4.786804 5.874170 5.653511 6.623550 4.753331 2.426998 6.847862 2.806282 4.262258 6.140726 1.417546 2.461809 6.952230 6.543720 0.000000 5.169308 4.572193 4.339090 5.279909 6.588875 6.342033 7.497021 4.747562 2.816670 7.606841 2.424782 3.850334 6.087761 2.466746 1.413404 6.621487 5.935966 1.420013 0.000000 5.782503 3.779426 5.182716 5.895293 5.756129 7.148983 7.036040 3.761739 6.118121 7.197563 5.661827 4.199802 2.518450 7.517754 6.760437 1.430536 2.484312 8.374488 8.047702 0.000000 6.674317 2.424151 5.743169 6.562168 7.239607 7.994151 8.579460 4.232422 5.983184 8.557391 4.935413 3.630019 3.791965 7.306198 5.509783 2.486363 1.430179 7.702290 6.921908 2.841840 0.000000 7.056068 4.243290 6.389524 7.047905 7.122114 8.312976 8.382913 4.892664 7.153465 8.443427 6.482404 5.011820 3.791253 8.556687 7.402442 2.459316 2.849654 9.272292 8.765742 1.398711 2.454556 0.000000 7.440368 3.709996 6.625099 7.336931 7.772294 8.690144 9.076325 5.081263 7.094548 9.057965 6.175086 4.781265 4.290485 8.462728 6.859753 2.849979 2.456906 8.972998 8.266605 2.452872 1.398419 1.430316 0.000000 2.085125 4.393459 1.110585 3.415407 2.589519 4.564515 3.964186 2.177183 2.173939 4.859896 3.143121 3.157344 3.036265 3.007729 4.407430 4.346756 4.857937 4.297524 4.858476 5.486522 6.268289 6.737570 7.071505 0.000000 2.112780 4.479137 2.644728 1.104584 3.403800 2.187216 3.934184 3.182033 2.625227 3.504100 3.157314 3.452016 4.121269 3.141603 4.025360 5.043995 5.156386 3.994972 4.372593 6.232060 6.406403 7.270163 7.344378 3.676525 0.000000 2.160105 4.479148 2.894777 1.119344 2.757683 2.183276 3.368203 2.913861 3.656019 2.833468 4.052987 3.657642 3.234052 4.545670 5.192546 4.137248 4.654647 5.575573 5.850402 5.052332 5.864018 6.160117 6.510355 3.823069 1.792386 0.000000 2.166967 5.511853 2.912670 2.758433 1.121259 3.352762 2.172327 3.193397 4.364217 2.811653 5.131878 4.576528 3.003086 5.248570 6.503866 4.293532 5.376103 6.589372 7.122771 4.895754 6.664360 6.262692 7.035218 3.090065 3.756213 2.580176 0.000000 2.113444 6.042655 2.642890 3.407628 1.106948 3.937687 2.190703 3.558729 3.992692 3.505046 5.083290 4.893534 3.792525 4.573719 6.394036 5.222020 6.165133 5.987578 6.763180 5.997124 7.546137 7.384626 8.066896 2.243485 4.214734 3.752624 1.797332 0.000000 2.757258 6.861364 4.056156 2.169205 3.358005 1.107079 2.827549 5.084437 4.311954 2.183311 5.323718 5.730316 5.835055 4.230187 6.140244 6.995202 7.410983 5.205084 6.077490 8.007591 8.705096 9.188995 9.501280 4.689416 2.479244 3.090928 4.046960 4.177654 0.000000 3.437780 6.652259 4.659032 2.176370 3.930451 1.107051 3.505503 5.198185 5.030964 2.195542 5.680853 5.769010 5.688810 5.307083 6.511441 6.605655 7.012031 6.176535 6.725865 7.462855 8.152149 8.517839 8.828358 5.500466 2.530850 2.479622 4.157191 4.977727 1.787946 0.000000 3.437324 7.836157 4.658949 3.936806 2.179082 3.506465 1.107305 5.452546 5.885455 2.197115 6.978428 6.768057 5.460472 6.284125 8.240693 6.762495 7.821834 7.654556 8.525457 7.279787 9.119529 8.638258 9.475314 4.634210 4.977438 4.178664 2.470428 2.530849 3.849033 4.358862 0.000000 2.749792 7.580216 4.048742 3.353907 2.169411 2.824647 1.106996 5.237677 4.922130 2.183775 6.188572 6.356412 5.693515 4.975662 7.293959 7.079788 7.884207 6.286423 7.322981 7.897991 9.266696 9.251579 9.868664 4.069866 4.163219 4.053243 3.083946 2.487801 2.663241 3.847065 1.789103 0.000000 3.362984 7.015955 4.682740 2.830397 2.824711 2.180800 2.181116 5.078456 5.719186 1.110061 6.486217 6.150346 5.049359 6.296205 7.659519 6.077523 6.965765 7.492303 8.098495 6.591094 8.127069 7.789186 8.486666 5.204772 3.844388 2.665107 2.637169 3.839294 3.094471 2.495658 2.498705 3.095067 0.000000 3.925231 8.226134 5.405794 3.507348 3.504487 2.195102 2.193968 6.198107 6.213901 1.106353 7.206982 7.202542 6.444402 6.407456 8.251840 7.598870 8.389305 7.554798 8.396500 8.244877 9.624415 9.475982 10.107936 5.833111 4.352405 3.847548 3.824617 4.354365 2.507039 2.559206 2.557501 2.508627 1.780852 0.000000 3.365500 3.990230 3.003743 3.913480 3.087748 5.086484 4.466674 2.178054 4.359213 4.962335 4.550569 3.455551 1.095824 5.628625 5.927555 2.194072 3.480039 6.785412 6.909953 2.755512 4.675054 4.147274 4.936457 3.140834 4.522788 3.377156 2.331661 3.242499 5.819367 5.710082 4.740378 5.254066 4.600624 6.032047 0.000000 3.051786 5.821170 2.916768 3.756007 4.187087 4.371507 4.754056 4.307923 2.173608 5.255072 3.448338 4.526158 5.574398 1.095124 3.960540 6.738597 6.798223 2.193553 3.463649 8.056723 8.152196 9.193036 9.234086 3.069859 3.416237 4.738244 5.113932 4.193994 3.810335 5.183033 5.731481 4.258061 6.043191 5.904928 5.885560 0.000000 5.681566 2.991672 4.618988 5.630247 7.009836 6.959411 8.148925 4.274684 3.456832 8.159003 2.176903 2.918308 5.352844 3.959823 1.094402 5.413263 4.371562 3.462055 2.194403 6.757034 5.071322 7.199197 6.463614 5.256323 4.780912 5.790926 7.215888 7.258890 7.035416 7.212309 9.104525 8.262119 8.369383 9.086463 6.370455 5.054754 0.000000 5.248413 6.369218 4.811999 5.531589 6.569763 6.183097 7.150253 5.791827 3.422381 7.378003 3.902205 5.356868 7.176504 2.180198 3.448292 8.033125 7.639275 1.095995 2.179263 9.451360 8.787880 10.365334 10.066053 5.117943 4.755026 6.414597 7.382118 6.647128 5.564733 6.692168 8.180037 6.665450 8.125662 7.968462 7.765802 2.527140 4.362330 0.000000 6.240155 5.317638 5.434202 6.272153 7.670435 7.264622 8.534240 5.783194 3.912345 8.587731 3.422519 4.776271 7.096335 3.453082 2.177263 7.525050 6.708803 2.179322 1.095799 8.937505 7.559114 9.558012 8.938169 5.935027 5.308276 6.832244 8.207659 7.847437 6.949626 7.567801 9.576599 8.321960 9.092119 9.334566 7.956375 4.362260 2.532036 2.498799 0.000000 5.785242 4.674556 5.368188 5.988950 5.478196 7.105405 6.672429 4.125437 6.510205 6.917635 6.272908 4.866417 2.749785 7.877063 7.479920 2.184349 3.476567 8.867072 8.694411 1.097174 3.939013 2.169702 3.450565 5.556552 6.504480 5.140590 4.516173 5.673364 7.996304 7.473859 6.757781 7.591331 6.247780 7.923415 2.531307 8.284560 7.594520 9.915684 9.642548 0.000000 7.266169 2.608079 6.272141 7.089239 7.989152 8.531461 9.318419 4.842417 6.255104 9.243619 5.040559 3.943755 4.650736 7.486487 5.332644 3.465001 2.165437 7.682016 6.732705 3.935973 1.094427 3.459758 2.184264 6.841798 6.772917 6.469991 7.506189 8.306371 9.173542 8.635548 9.936986 9.939741 8.876039 10.298161 5.612735 8.419356 4.698221 8.738000 7.229755 5.033121 0.000000 7.918799 5.338475 7.333982 7.908670 7.840132 9.092617 9.036628 5.875071 8.182335 9.094243 7.560735 6.087056 4.681551 9.586944 8.497283 3.452612 3.945085 10.341844 9.857866 2.166690 3.440772 1.095507 2.190017 7.630028 8.208230 6.974147 6.904384 8.086226 10.013802 9.274362 9.183634 9.957013 8.357568 10.089614 4.856114 10.182519 8.288889 11.432721 10.653509 2.501670 4.361758 0.000000 8.514865 4.588196 7.693002 8.358061 8.859418 9.692699 10.145851 6.150403 8.092294 10.080018 7.094964 5.752503 5.386078 9.439889 7.655979 3.945500 3.450263 9.867721 9.069283 3.439241 2.165607 2.189284 1.095594 8.144265 8.323852 7.512589 8.107091 9.160671 10.513717 9.771438 10.534943 10.949029 9.476128 11.115289 6.015073 10.248187 7.145342 10.953442 9.662608 4.348161 2.525342 2.512967 0.000000 C21H20N2 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 0 280.23809999999986 AuxInfo=1/0/N:10,22,19,18,23,6,7,20,15,14,21,4,5,13,16,11,9,8,17,12,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:43NN2CCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s4;s5;s3;s3;s6s7;s9;s2s8s11;s8;s9;s11;s13;s2s16;s14;s15s18;s16;s17;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s13;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3416284 0.2036406 0.1389783 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= 15931 NPrTT= 81546 LenC2= 14028 LenP2D= 44587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.34D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -920.195833493209 -920.306098545702 -0.110265052493 -920.464216858711 -0.158118313010 -920.468860551243 -0.004643692532 -920.496331945877 -0.027471394634 -920.497729632581 -0.001397686704 -920.497826906540 -0.000097273959 -920.497846130469 -0.000019223929 -920.497632651515 0.000213478955 -920.497643666803 -0.000011015289 -920.497637650274 0.000006016529 -920.497644709053 -0.000007058778 -920.497644953724 -0.000000244671 -920.497644955846 -0.000000002122 -920.497644956312 -0.000000000466 -920.497644956340 -0.000000000028 -920.497644956336 0.000000000004 -920.497644956 17 9.157168954178e+02 -5.744279140911e+03 2.104674569671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 9.63D+02 1.89D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.59D+02 1.99D+00. 129 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 7.89D-01 7.46D-02. 129 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 3.50D-04 1.20D-03. 86 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 5.01D-08 1.46D-05. 10 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 5.64D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 4.14D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 614 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.282 -47.722 271.053 22.341 23.598 139.831 681.553 -108.914 521.789 77.249 76.108 250.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7556.600S 2018-04-14T01:04:20.000+02:00 -13.99445 -13.99228 -9.94417 -9.94163 -9.94063 -9.92371 -9.92088 -9.92047 -9.91651 -9.91199 -9.91195 -9.91180 -9.91144 -9.91087 -9.91084 -9.90925 -9.90780 -9.90577 -9.90562 -9.90447 -9.89142 -9.89073 -9.88803 -0.86842 -0.84604 -0.79177 -0.77053 -0.74762 -0.71925 -0.70897 -0.68420 -0.67832 -0.67052 -0.65918 -0.62587 -0.59568 -0.56951 -0.56105 -0.54789 -0.54479 -0.53020 -0.51751 -0.48974 -0.47506 -0.47343 -0.45336 -0.43932 -0.42884 -0.41764 -0.40873 -0.39853 -0.39814 -0.39234 -0.38850 -0.38112 -0.37425 -0.37185 -0.36889 -0.36107 -0.35774 -0.35190 -0.34578 -0.33122 -0.32578 -0.31647 -0.31182 -0.30784 -0.30387 -0.30007 -0.29513 -0.28166 -0.27548 -0.27100 -0.26981 -0.24756 -0.22516 -0.21236 -0.20565 -0.20118 -0.16537 -0.08800 -0.06145 -0.03897 -0.02575 -0.00994 0.03977 0.07688 0.09014 0.09528 0.09669 0.10367 0.10649 0.10864 0.11109 0.11735 0.12648 0.12949 0.13220 0.13428 0.13732 0.14175 0.14260 0.14886 0.15459 0.16103 0.16174 0.17065 0.17436 0.17773 0.18863 0.19616 0.19672 0.20084 0.20623 0.20849 0.21036 0.21680 0.22455 0.22805 0.23010 0.23303 0.23955 0.24846 0.25200 0.25795 0.26282 0.26419 0.27303 0.28108 0.28598 0.28834 0.29708 0.29973 0.30522 0.30941 0.31224 0.31816 0.33358 0.33394 0.33729 0.34244 0.34328 0.34587 0.34885 0.35487 0.35717 0.36291 0.36632 0.36949 0.37166 0.38128 0.38238 0.38874 0.39307 0.40267 0.40642 0.40864 0.41327 0.41783 0.42111 0.42837 0.43373 0.43826 0.44260 0.45466 0.45693 0.46360 0.47094 0.47262 0.47696 0.49177 0.50146 0.50966 0.51828 0.52261 0.53390 0.54299 0.55151 0.56508 0.57089 0.57850 0.58490 0.60169 0.61323 0.61893 0.63155 0.63948 0.65677 0.66510 0.68009 0.69602 0.69651 0.70666 0.72442 0.73437 0.74522 0.76540 0.78392 0.80482 0.84295 0.84388 0.86030 0.87408 0.89764 0.90613 0.92849 0.92967 0.94019 0.94763 0.95975 0.97396 0.98329 0.98793 0.99051 1.00797 1.01870 1.02291 1.03448 1.04481 1.04882 1.07535 1.09252 1.10849 1.12546 1.13635 1.14677 1.14985 1.16300 1.17274 1.17645 1.19042 1.20541 1.21058 1.22271 1.24051 1.25615 1.28942 1.30149 1.31929 1.36777 1.41036 1.46590 1.46828 1.47057 1.51574 1.54645 1.57993 22.28947 22.42410 22.49170 22.50360 22.53947 22.57047 22.57894 22.58960 22.59975 22.61801 22.65327 22.66580 22.67401 22.68105 22.68430 22.69708 22.72797 22.74658 22.77073 22.79692 22.81226 31.55353 31.58050 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 N N 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 -0.067612 0.032929 -0.391159 -0.358630 -0.355590 -0.392949 -0.388891 0.352594 0.326038 -0.404777 0.285763 -0.414724 -0.497806 -0.441667 -0.430981 0.435615 -0.038901 -0.230439 -0.229372 -0.417019 -0.333310 -0.254897 -0.232361 0.246596 0.234794 0.186783 0.167629 0.207477 0.204850 0.194365 0.190687 0.204145 0.190201 0.215261 0.253239 0.264176 0.275567 0.226501 0.228485 0.233998 0.263959 0.228665 0.230767 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 N N C C C C C C C C C C C C C C C C C C C C C -0.067612 0.032929 -0.144562 0.062947 0.019517 0.006266 0.005940 0.352594 0.326038 0.000685 0.285763 -0.414724 -0.244567 -0.177492 -0.155414 0.435615 -0.038901 -0.003938 -0.000887 -0.183021 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