Gaussian 09 GINC-KIMIK2028 CBGUSER 000019152 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:13,14,6,7,23,24,19,21,20,22,5,15,17,16,18,4,9,10,11,8,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,23.1/rA:51OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s1s5;s8;s8;s1s2s8;s6;s7;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12063.inp" -scrdir="/scratch/" chk=000019152.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019152 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 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 12 12 4 6 7 5 25 26 9 27 28 13 29 30 14 31 32 10 11 12 33 34 35 15 17 16 18 36 37 38 39 40 41 19 42 20 43 21 44 22 45 23 46 24 47 23 48 24 49 50 51 1.4209 1.373 1.2246 1.4578 1.464 1.464 1.5253 1.0984 1.0971 1.5227 1.0954 1.0966 1.5193 1.0951 1.0978 1.5193 1.0959 1.096 1.5233 1.523 1.5255 1.1016 1.096 1.0963 1.3949 1.3951 1.3949 1.395 1.0936 1.0935 1.0969 1.0954 1.0941 1.096 1.3948 1.0849 1.3949 1.0867 1.3948 1.0868 1.3949 1.0862 1.3947 1.0861 1.3947 1.086 1.395 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 9 4 4 6 3 3 3 5 5 25 4 4 4 9 9 27 3 3 3 13 13 29 3 3 3 14 14 31 10 10 10 11 11 12 1 1 1 5 5 34 8 8 15 8 8 16 1 1 2 6 6 6 36 36 37 7 7 7 39 39 40 10 10 19 11 11 20 10 10 21 11 11 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 6 7 7 5 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 12 33 12 33 33 5 34 35 34 35 35 15 17 17 16 18 18 2 8 8 36 37 38 37 38 38 39 40 41 40 41 41 19 42 42 20 43 43 21 44 44 22 45 45 23 46 46 24 47 47 23 48 48 24 49 49 21 50 50 22 51 51 116.0143 110.6291 110.6217 110.2771 110.3134 110.3765 112.0019 106.9331 110.2214 106.8148 111.5289 110.5502 110.2095 107.7908 109.1202 107.5221 111.181 112.099 109.2617 110.7061 109.0781 104.2474 111.1802 114.1385 109.2179 110.5848 105.7417 105.4704 111.9728 112.985 106.733 113.8556 106.3709 104.1056 108.8658 109.5186 109.7833 109.4315 110.233 108.9951 120.004 120.0115 119.9845 119.9919 120.0064 120.0017 124.7052 110.1303 125.116 113.6824 113.3811 108.4487 109.0582 105.9224 105.7767 111.7188 112.6353 109.5157 108.8921 107.2089 106.6025 120.007 122.2096 117.7703 120.0001 120.7256 119.2743 120.0042 120.7665 119.229 119.9916 121.695 118.3079 120.0044 120.0271 119.9678 120.0001 120.0058 119.9941 119.9997 120.0121 119.9882 120.003 120.0084 119.9884 120.0002 120.0045 119.9953 120.0033 120.0075 119.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 11 11 12 12 33 33 10 10 12 12 33 33 10 10 11 11 33 33 8 8 17 17 8 8 15 15 8 8 18 18 8 8 16 16 10 10 42 42 11 11 43 43 10 10 44 44 11 11 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 12 12 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 5 34 35 2 8 5 25 26 5 25 26 13 29 30 13 29 30 14 31 32 14 31 32 9 27 28 9 27 28 9 27 28 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 15 17 15 17 15 17 16 18 16 18 16 18 1 2 1 2 1 2 19 42 19 42 21 44 21 44 20 43 20 43 22 45 22 45 23 46 23 46 24 47 24 47 23 48 23 48 24 49 24 49 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 51 -179.9965 -60.384 59.2527 -0.0056 177.5657 157.4955 39.5393 -79.3363 -80.0032 162.0406 43.165 62.7041 -172.7829 -57.7422 -59.9981 64.5149 179.5556 177.289 -56.7784 60.9811 -60.0045 65.9282 -176.3124 -179.1047 60.9833 -57.7432 -59.0514 -178.9633 62.3102 56.6956 -63.2163 178.0572 -60.6322 179.7012 59.8419 60.8945 -58.7722 -178.6314 177.3754 57.7087 -62.1505 -57.6428 67.6729 -175.1662 177.0617 -57.6226 59.5383 62.9119 -171.7724 -54.6115 -48.105 74.8317 -166.7285 -175.9847 -53.0481 65.3917 70.3184 -166.745 -48.3052 40.1803 -139.841 -89.975 90.0038 156.1994 -23.8219 80.3221 -99.7103 -149.9732 29.9944 -35.9164 144.0512 -172.6984 4.8607 58.1058 -124.3351 -57.291 120.268 179.9905 1.3381 0.0117 -178.6407 -179.9806 -0.1469 -0.0018 179.8319 179.9876 -0.0652 0.02 179.9672 -179.9801 0.8894 -0.0125 -179.143 -0.0114 -179.6991 178.7 -0.9877 -0.0189 179.9736 -179.9669 0.0256 -0.0085 179.9376 -179.8448 0.1013 0.004 -179.8486 179.1637 -0.689 0.0011 -179.9007 179.689 -0.2129 0.0104 179.9778 -179.9821 -0.0147 0.0088 179.9107 -179.9373 -0.0354 -0.0029 -179.9703 179.8497 -0.1176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 16633 LenP2D= 50821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.87D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00147 0.00311 0.00390 0.00475 0.00499 0.00522 0.00578 0.00785 0.00850 0.00940 0.01480 0.01552 0.02088 0.02133 0.02146 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02163 0.02167 0.02175 0.02228 0.02430 0.02523 0.03617 0.03961 0.04069 0.04251 0.04775 0.04879 0.05225 0.05417 0.05481 0.05511 0.05549 0.05621 0.05655 0.05688 0.05727 0.05751 0.06103 0.06683 0.08481 0.09373 0.09650 0.10146 0.11246 0.12166 0.12789 0.13003 0.13306 0.13456 0.15667 0.15818 0.15924 0.15976 0.15998 0.16000 0.16000 0.16001 0.16001 0.16002 0.16005 0.16009 0.16019 0.16091 0.16114 0.16158 0.17278 0.17866 0.18958 0.20334 0.21068 0.21932 0.21990 0.22001 0.22011 0.22058 0.22308 0.22858 0.23594 0.23749 0.24226 0.24743 0.25288 0.25641 0.27066 0.28053 0.29546 0.30016 0.30315 0.30537 0.30677 0.31320 0.33503 0.33590 0.33908 0.33939 0.34003 0.34053 0.34065 0.34093 0.34114 0.34156 0.34186 0.34194 0.34238 0.34315 0.34427 0.34470 0.34491 0.34976 0.35187 0.35209 0.35262 0.35264 0.35266 0.35270 0.35276 0.35446 0.35549 0.35985 0.36873 0.37352 0.38483 0.40782 0.42205 0.42243 0.42492 0.43046 0.46332 0.46381 0.46474 0.46500 0.46513 0.46550 0.46787 0.48540 0.50756 0.90422 RFO step: Lambda=-4.50396983D-09. 1 2 0.00083446 0.00000034 0.00000019 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.83601 2.63222 2.36864 2.80800 2.80848 2.80813 2.92200 2.09372 2.10936 2.88651 2.08977 2.09172 2.93803 2.08949 2.09225 2.91064 2.11651 2.08984 2.91452 2.90751 2.89717 2.08505 2.08765 2.09046 2.67848 2.67708 2.68110 2.67967 2.08903 2.08851 2.09006 2.08714 2.08799 2.08927 2.66780 2.06861 2.66796 2.07340 2.67159 2.07332 2.67148 2.06912 2.67386 2.07090 2.67253 2.07096 2.67061 2.07092 2.67049 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0.94909 -1.18977 3.05566 -1.17816 3.03650 0.89413 0.97700 -1.09152 3.04929 2.99974 0.93122 -1.21116 -1.02575 1.08330 -3.11316 3.11238 -1.06176 1.02496 1.09529 -3.07885 -0.99213 -0.92339 1.18300 -3.01264 -3.11865 -1.01227 1.07529 1.15341 -3.02339 -0.93584 0.96032 -2.18964 -1.24363 1.88959 3.03655 -0.11342 1.54524 -1.56152 -2.56742 0.60900 -0.52531 2.65111 -1.96993 1.15135 2.11008 -1.05182 0.04829 -3.11362 3.13646 -0.00207 0.00321 -3.13532 -3.13963 0.00046 -0.00622 3.13388 -3.10353 0.02991 0.00479 3.13822 3.10546 -0.05060 -0.00103 3.12610 0.00157 -3.14115 3.14010 -0.00262 -0.00388 3.14032 -3.13729 0.00690 0.00444 -3.13744 -3.13565 0.00566 -0.00365 3.13778 -3.13071 0.01072 -0.00339 3.13843 3.13934 -0.00203 -0.00084 -3.13964 3.13814 -0.00066 0.00039 -3.14143 -3.14091 0.00046 0.00458 -3.13980 -3.13685 0.00195 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00004 0.00005 0.00008 0.00024 0.00022 0.00029 0.00028 0.00025 0.00023 0.00008 0.00012 0.00001 0.00005 -0.00007 -0.00011 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00006 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00007 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00010 0.00010 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00026 0.00027 0.00003 0.00007 -0.00027 -0.00027 -0.00027 -0.00020 -0.00020 -0.00021 -0.00002 0.00001 0.00002 -0.00008 -0.00005 -0.00005 -0.00023 -0.00023 -0.00024 -0.00015 -0.00015 -0.00016 -0.00043 -0.00045 -0.00042 -0.00044 -0.00047 -0.00043 -0.00043 -0.00045 -0.00042 0.00005 0.00007 0.00004 0.00004 0.00006 0.00003 0.00002 0.00004 0.00001 -0.00005 -0.00004 -0.00006 -0.00010 -0.00009 -0.00011 -0.00008 -0.00007 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00011 -0.00008 -0.00008 -0.00009 0.00106 0.00122 0.00106 0.00122 0.00102 0.00118 0.00012 0.00014 0.00017 0.00019 0.00016 0.00019 -0.00009 -0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00017 0.00024 0.00001 0.00008 -0.00017 -0.00019 -0.00001 -0.00004 0.00004 0.00002 0.00002 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00007 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 2.83604 2.63229 2.36862 2.80801 2.80847 2.80812 2.92201 2.09371 2.10935 2.88652 2.08976 2.09172 2.93804 2.08950 2.09225 2.91062 2.11651 2.08985 2.91452 2.90754 2.89715 2.08504 2.08764 2.09046 2.67850 2.67707 2.68109 2.67967 2.08903 2.08851 2.09006 2.08714 2.08799 2.08927 2.66780 2.06861 2.66796 2.07340 2.67160 2.07332 2.67147 2.06911 2.67386 2.07090 2.67252 2.07096 2.67060 2.07092 2.67049 2.07121 2.07079 2.07078 2.02597 1.98436 1.96347 2.00420 1.95483 1.88590 1.96255 1.89118 1.90373 1.86198 1.97710 1.92996 1.89361 1.90051 1.89584 1.86309 2.03461 1.88791 1.87060 1.90571 1.90444 1.85200 1.97871 1.95389 1.87241 1.91059 1.89175 1.85062 1.96737 1.90736 1.87607 1.96881 1.88581 1.85238 1.87236 1.88390 1.88512 1.96236 1.96629 1.89064 2.11886 2.08538 2.07892 2.05932 2.14962 2.07373 2.14565 1.92505 2.21231 1.94381 1.94800 1.92161 1.88558 1.88255 1.87982 1.92247 1.95915 1.92167 1.88914 1.89491 1.87470 2.09949 2.09048 2.09321 2.10942 2.08497 2.08876 2.10527 2.08675 2.09116 2.09972 2.08755 2.09582 2.10103 2.08914 2.09302 2.09506 2.09148 2.09664 2.09461 2.09201 2.09656 2.10400 2.08585 2.09334 2.08703 2.09833 2.09782 2.08442 2.09863 2.10013 -3.13082 -1.01224 1.02842 -0.01079 3.11145 2.56882 0.48711 -1.56321 -1.39829 2.80318 0.75287 1.18450 -2.94437 -0.95423 -1.11184 1.04247 3.03261 2.90197 -1.20923 0.81407 -1.07492 1.09705 3.12036 3.13264 0.99375 -1.04397 -1.07194 3.07236 1.03464 0.94866 -1.19022 3.05524 -1.17811 3.03658 0.89417 0.97704 -1.09146 3.04932 2.99976 0.93126 -1.21115 -1.02580 1.08326 -3.11322 3.11228 -1.06185 1.02485 1.09520 -3.07892 -0.99222 -0.92349 1.18290 -3.01274 -3.11876 -1.01237 1.07518 1.15333 -3.02347 -0.93593 0.96138 -2.18842 -1.24257 1.89081 3.03757 -0.11224 1.54536 -1.56138 -2.56725 0.60920 -0.52515 2.65130 -1.97002 1.15130 2.11004 -1.05182 0.04825 -3.11362 3.13663 -0.00184 0.00322 -3.13525 -3.13980 0.00027 -0.00623 3.13384 -3.10349 0.02993 0.00481 3.13822 3.10541 -0.05064 -0.00105 3.12608 0.00157 -3.14114 3.14003 -0.00268 -0.00388 3.14031 -3.13728 0.00691 0.00444 -3.13746 -3.13562 0.00566 -0.00364 3.13779 -3.13070 0.01073 -0.00340 3.13843 3.13931 -0.00204 -0.00084 -3.13964 3.13814 -0.00065 0.00041 -3.14142 -3.14088 0.00048 0.00459 -3.13981 -3.13685 0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000003 0.004081 0.000834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163110e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 12 12 4 6 7 5 25 26 9 27 28 13 29 30 14 31 32 10 11 12 33 34 35 15 17 16 18 36 37 38 39 40 41 19 42 20 43 21 44 22 45 23 46 24 47 23 48 24 49 50 51 1.5007 1.3929 1.2534 1.4859 1.4862 1.486 1.5463 1.1079 1.1162 1.5275 1.1059 1.1069 1.5547 1.1057 1.1072 1.5402 1.12 1.1059 1.5423 1.5386 1.5331 1.1034 1.1047 1.1062 1.4174 1.4167 1.4188 1.418 1.1055 1.1052 1.106 1.1045 1.1049 1.1056 1.4117 1.0947 1.4118 1.0972 1.4137 1.0972 1.4137 1.0949 1.4149 1.0959 1.4142 1.0959 1.4132 1.0959 1.4132 1.096 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 6 3 3 3 5 5 25 4 4 4 9 9 27 3 3 3 13 13 29 3 3 3 14 14 31 10 10 10 11 11 12 1 1 1 5 5 34 8 8 15 8 8 16 1 1 2 6 6 6 36 36 37 7 7 7 39 39 40 10 10 19 11 11 20 10 10 21 11 11 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 6 7 7 5 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 12 33 12 33 33 5 34 35 34 35 35 15 17 17 16 18 18 2 8 8 36 37 38 37 38 38 39 40 41 40 41 41 19 42 42 20 43 43 21 44 44 22 45 45 23 46 46 24 47 47 23 48 48 24 49 49 21 50 50 22 51 51 116.0813 113.6931 112.4977 114.8313 112.0046 108.0544 112.4454 108.3557 109.0755 106.6832 113.2786 110.5807 108.4948 108.8893 108.6242 106.7483 116.5736 108.1676 107.1783 109.1895 109.1179 106.1117 113.372 111.9494 107.2808 109.4688 108.3888 106.0336 112.7275 109.278 107.4909 112.8047 108.0486 106.1338 107.2787 107.9406 108.0095 112.4345 112.6596 108.3246 121.4024 119.4828 119.1132 117.989 123.1661 118.8155 122.9369 110.2989 126.7536 111.3709 111.6131 110.1009 108.0351 107.8621 107.7057 110.1485 112.2512 110.1041 108.2405 108.5701 107.4126 120.2921 119.7758 119.9319 120.8614 119.4594 119.6776 120.6234 119.5613 119.8153 120.3055 119.6067 120.0827 120.3798 119.6989 119.9213 120.0381 119.8328 120.1289 120.0125 119.8637 120.1237 120.5504 119.5101 119.9395 119.5781 120.2258 120.1961 119.4282 120.243 120.3286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 11 11 12 12 33 33 10 10 12 12 33 33 10 10 11 11 33 33 8 8 17 17 8 8 15 15 8 8 18 18 8 8 16 16 10 10 42 42 11 11 43 43 10 10 44 44 11 11 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 12 12 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 5 34 35 2 8 5 25 26 5 25 26 13 29 30 13 29 30 14 31 32 14 31 32 9 27 28 9 27 28 9 27 28 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 15 17 15 17 15 17 16 18 16 18 16 18 1 2 1 2 1 2 19 42 19 42 21 44 21 44 20 43 20 43 22 45 22 45 23 46 23 46 24 47 24 47 23 48 23 48 24 49 24 49 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 -179.3983 -58.0122 58.9083 -0.6199 178.269 147.1983 27.9248 -89.5496 -80.1042 160.6224 43.148 67.8676 -168.7009 -54.6747 -63.6993 59.7322 173.7584 166.2838 -69.2708 46.6568 -61.5801 62.8652 178.7928 179.5117 56.9639 -59.791 -61.3923 176.06 59.305 54.3789 -68.1688 175.0762 -67.5034 173.9789 51.2297 55.9782 -62.5395 174.7112 171.8725 53.3548 -69.3944 -58.7709 62.0687 -178.3711 178.3261 -60.8343 58.7259 62.7552 -176.4052 -56.845 -52.9065 67.7807 -172.6114 -178.6857 -57.9986 61.6093 66.0855 -173.2273 -53.6195 55.0222 -125.4574 -71.2547 108.2656 173.9814 -6.4982 88.5359 -89.4684 -147.1023 34.8934 -30.0981 151.8976 -112.8684 65.9677 120.8988 -60.2651 2.7668 -178.397 179.7059 -0.1187 0.1838 -179.6408 -179.8877 0.0264 -0.3563 179.5579 -177.8189 1.7134 0.2744 179.8068 177.9295 -2.8991 -0.0591 179.1123 0.09 -179.9748 179.9144 -0.1504 -0.2222 179.9269 -179.7536 0.3956 0.2546 -179.762 -179.6593 0.324 -0.2091 179.7817 -179.3765 0.6143 -0.1941 179.819 179.8709 -0.1161 -0.048 -179.8881 179.8023 -0.0377 0.0226 -179.9905 -179.9607 0.0263 0.2626 -179.8975 -179.7282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:13,14,6,7,23,24,19,21,20,22,5,15,17,16,18,4,9,10,11,8,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,23.1/rA:51OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s1s5;s8;s8;s1s2s8;s6;s7;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4171446 0.1183591 0.1025927 -9.92354 -9.91771 -9.91051 -9.90536 -9.90458 -9.90442 -9.90333 -9.90321 -9.90305 -9.90298 -9.90255 -9.89841 -9.89796 -9.89703 -9.89655 -9.89415 -9.88834 -9.87343 -9.87184 -1.03033 -0.94994 -0.84644 -0.79873 -0.78136 -0.73984 -0.71757 -0.68386 -0.68291 -0.67889 -0.67453 -0.66769 -0.63905 -0.60574 -0.56952 -0.56140 -0.55502 -0.54769 -0.54048 -0.52501 -0.50938 -0.49363 -0.47730 -0.46686 -0.45368 -0.44088 -0.43351 -0.42338 -0.41977 -0.41080 -0.40189 -0.40090 -0.40017 -0.39480 -0.38906 -0.38083 -0.37416 -0.37165 -0.36583 -0.35880 -0.35020 -0.34895 -0.33997 -0.33094 -0.32926 -0.32073 -0.31805 -0.31384 -0.31160 -0.30620 -0.30427 -0.30082 -0.29796 -0.29099 -0.28972 -0.28391 -0.27387 -0.25873 -0.23390 -0.23170 -0.22635 -0.22291 -0.21408 -0.15488 -0.04616 -0.04072 -0.03752 -0.02827 -0.02489 0.07056 0.07699 0.08912 0.09274 0.09486 0.09878 0.10054 0.10280 0.10505 0.11414 0.12208 0.12652 0.13185 0.13241 0.13707 0.14006 0.14191 0.14470 0.14590 0.15201 0.15591 0.15749 0.16333 0.16722 0.17122 0.17582 0.17660 0.17824 0.18860 0.19470 0.19746 0.19925 0.20361 0.20655 0.20980 0.21436 0.22140 0.22460 0.22576 0.23304 0.23640 0.24198 0.24657 0.25159 0.25472 0.25595 0.26520 0.26919 0.27002 0.27578 0.28648 0.29257 0.29463 0.29887 0.30290 0.31594 0.31928 0.32578 0.32790 0.33361 0.33693 0.34086 0.34662 0.35151 0.35379 0.36286 0.36497 0.36810 0.37137 0.37329 0.38012 0.38531 0.38655 0.39184 0.39771 0.39931 0.40364 0.40796 0.41552 0.41971 0.42866 0.43621 0.43711 0.44009 0.44760 0.45249 0.45722 0.47025 0.47328 0.47686 0.48456 0.49034 0.50017 0.50578 0.51207 0.52275 0.52656 0.53671 0.53873 0.55155 0.55828 0.56267 0.58145 0.59477 0.60757 0.62304 0.62372 0.63436 0.63747 0.65686 0.66249 0.66531 0.67948 0.68970 0.71039 0.72764 0.74751 0.75192 0.76617 0.79740 0.80138 0.82516 0.84018 0.84668 0.86876 0.88264 0.88774 0.89898 0.91377 0.92383 0.92552 0.93329 0.93715 0.94798 0.95704 0.96809 0.97037 0.99412 1.00163 1.00504 1.00966 1.02437 1.03372 1.04684 1.05914 1.07393 1.08536 1.09844 1.10371 1.11258 1.12228 1.12509 1.13867 1.15110 1.15397 1.16037 1.17364 1.18550 1.20899 1.21846 1.24253 1.26865 1.27631 1.29366 1.30621 1.32478 1.33467 1.35913 1.37124 1.40456 1.44403 1.48811 1.52173 1.53416 1.57008 1.73142 1.79898 22.29214 22.38861 22.48438 22.49553 22.54502 22.55599 22.56245 22.56799 22.57884 22.58065 22.61638 22.64854 22.65393 22.67242 22.67617 22.68885 22.69579 22.70933 22.73773 22.80169 22.81224 31.56844 41.53181 41.56891 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 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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 51 H 1S 2S 1 -1.0862 -1.8546 1.0424 2.3887 -141.6536 -142.6619 -136.3946 1.5582 5.0245 6.6065 -1.4169 -2.4252 3.8421 1.5582 5.0245 6.6065 149.3936 -23.3765 -2.1059 7.9458 -16.0705 1.0378 23.6475 -6.6841 16.1557 17.6014 -10602.4775 -2515.9173 -910.9409 231.2728 -2.3292 -32.8001 -13.8647 46.6084 -3.7659 -2387.3453 -1943.5286 -570.7061 113.0793 68.5320 -16.7803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:13,14,6,7,23,24,19,21,20,22,5,15,17,16,18,4,9,10,11,8,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,23.1/rA:51OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s1s5;s8;s8;s1s2s8;s6;s7;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980443 0.1078769 0.0922189 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= 280 280 280 280 280 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 16104 LenP2D= 48604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.25D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 278 278 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.73602712203 -1019.90701700503 -0.170989883000 -1020.05628579531 -0.149268790285 -1018.97183794757 1.084447847745 -1020.11811397739 -1.146276029828 -1020.22458916503 -0.106475187636 -1020.22796178134 -0.003372616310 -1020.22884619916 -0.000884417820 -1020.22892717405 -0.000080974887 -1020.22893794505 -0.000010771002 -1020.22913896341 -0.000201018363 -1020.22914514717 -0.000006183760 -1020.22914215898 0.000002988192 -1020.22914579688 -0.000003637897 -1020.22914592710 -0.000000130226 -1020.22914592972 -0.000000002619 -1020.22914593000 -0.000000000282 -1020.22914593003 -0.000000000027 -1020.22914593006 -0.000000000025 -1020.22914593 19 1.016503968114e+03 -6.421156094467e+03 2.361180708266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. -4.27335537e-01 -7.29652427e-01 4.10103284e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 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 1 1 1 1 1 1 1 0.006412098 -0.020712038 0.017327255 0.010725288 0.026590001 -0.025500336 -0.008549219 0.003736744 -0.001347217 0.005241844 0.014590331 -0.004385903 0.010559227 -0.002098217 0.002982351 0.000858400 -0.003054812 -0.009440635 -0.009633845 0.019647696 0.011280058 0.001950129 -0.003978578 0.011799637 -0.024945770 0.024904699 -0.010977397 -0.020074192 -0.001065841 -0.001981045 0.000109282 0.021854037 -0.000819615 0.008187809 -0.025452701 0.018095189 -0.009566365 -0.023360544 -0.011432607 -0.005668576 -0.004551258 0.010369254 0.003618823 -0.004138964 -0.010413463 0.002484014 -0.001914674 0.008393284 -0.000073503 0.004687970 0.006776576 -0.002184763 -0.002339716 -0.009941127 0.004309420 -0.004223915 -0.006920261 0.001708446 -0.006674554 0.008105441 0.006009381 0.006205756 0.006928779 -0.003982806 -0.002788136 -0.009083327 0.013473868 0.000724098 -0.000898868 -0.005182489 -0.012659260 -0.002772498 -0.002922322 -0.002269208 -0.006801654 0.008806696 -0.005931503 0.003947920 -0.002002487 0.001528450 0.006958499 -0.003566263 0.002802241 -0.002743470 -0.004667929 0.001455359 0.005443781 0.002692790 0.003953937 -0.005597786 0.006314336 -0.011619731 0.000972345 0.006160619 0.005861759 0.000318510 -0.001703888 0.001472662 0.005289874 0.004671797 0.006611999 -0.001793255 0.002737859 0.001304666 -0.007572089 0.006332770 0.001926079 0.000345831 0.000597254 -0.000745984 0.006611629 -0.002736879 -0.006836953 -0.004230961 -0.001248175 0.004431023 -0.003895869 -0.004267719 -0.004937567 -0.002879819 -0.000824827 -0.000681976 0.007183630 -0.007051797 -0.003746082 -0.001267406 0.002951422 0.003351063 0.005283318 -0.004745730 0.003002036 0.004567726 0.000117055 0.007058015 -0.003027607 0.002941793 -0.003369043 -0.004935234 0.000308936 -0.004533905 0.004902060 0.003677610 0.003674866 0.004190631 -0.002697075 -0.001728081 -0.005953153 0.006870708 0.000298777 -0.000486532 -0.002533054 -0.006261027 -0.000974442 0.026590001 0.008321222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1020.25481913978 -1020.25483307704 -0.000013937261 -1020.25483302721 0.000000049829 -1020.25483314056 -0.000000113347 -1020.25483314701 -0.000000006449 -1020.25483314969 -0.000000002685 -1020.25483314977 -0.000000000076 -1020.25483314976 0.000000000005 -1020.25483315 8 1.014929925779e+03 -6.256844602757e+03 2.280062375478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 -18.807187 -18.761483 -13.979806 -10.029005 -9.954494 -9.930293 -9.920323 -9.920229 -9.914893 -9.913895 -9.913631 -9.906332 -9.906030 -9.906005 -9.905189 -9.905121 -9.904719 -9.904494 -9.904270 -9.901438 -9.899534 -9.897822 -9.880555 -9.880163 -1.008251 -0.930533 -0.828280 -0.787621 -0.771968 -0.732299 -0.713059 -0.679279 -0.674491 -0.672731 -0.670839 -0.661274 -0.635312 -0.602227 -0.567391 -0.554453 -0.550843 -0.541155 -0.538624 -0.524003 -0.503473 -0.492438 -0.466649 -0.460071 -0.442525 -0.439432 -0.424243 -0.419503 -0.417231 -0.408955 -0.400537 -0.395003 -0.393491 -0.389337 -0.380421 -0.376780 -0.373580 -0.369857 -0.363839 -0.354531 -0.348895 -0.345488 -0.343965 -0.327452 -0.324226 -0.319904 -0.318883 -0.315986 -0.312211 -0.305888 -0.302666 -0.299396 -0.298890 -0.293587 -0.292675 -0.288102 -0.279642 -0.257934 -0.236270 -0.226204 -0.224019 -0.218378 -0.213595 -0.153006 -0.056117 -0.043071 -0.037693 -0.033480 -0.020923 0.051005 0.075840 0.083496 0.087718 0.093187 0.095847 0.098070 0.099925 0.100976 0.109946 0.116456 0.118669 0.127024 0.130181 0.132656 0.135987 0.137046 0.139162 0.142102 0.147288 0.151783 0.152392 0.156468 0.159529 0.166089 0.170826 0.173333 0.177239 0.180612 0.184553 0.184686 0.192533 0.193994 0.201853 0.202631 0.208660 0.214527 0.217747 0.220921 0.226442 0.228249 0.230099 0.238230 0.241405 0.251989 0.253423 0.259361 0.264133 0.269469 0.274570 0.277376 0.283905 0.289133 0.291252 0.293348 0.305352 0.309277 0.313492 0.322362 0.325691 0.328034 0.334944 0.336562 0.343276 0.346925 0.350447 0.356230 0.361681 0.363092 0.366225 0.370961 0.375028 0.377847 0.381633 0.389684 0.390456 0.395698 0.399461 0.400655 0.408239 0.414984 0.416221 0.418333 0.423884 0.429135 0.433472 0.445237 0.449765 0.453983 0.458511 0.466824 0.469460 0.472462 0.485008 0.493949 0.500248 0.502232 0.521927 0.523975 0.534812 0.543593 0.546583 0.576423 0.580925 0.586733 0.609314 0.620365 0.623811 0.624940 0.639990 0.642138 0.666788 0.680749 0.686175 0.699289 0.706093 0.721904 0.728959 0.742076 0.791724 0.798097 0.815418 0.831551 0.842539 0.860670 0.866357 0.870095 0.888636 0.902214 0.916234 0.918761 0.921625 0.928606 0.931517 0.938726 0.943738 0.966389 0.972181 0.985413 0.995590 0.996653 1.005604 1.036234 1.043967 1.046601 1.070883 1.071932 1.076733 1.084946 1.092376 1.098975 1.107367 1.113926 1.120276 1.127812 1.141686 1.149444 1.158151 1.177836 1.189580 1.198801 1.220359 1.249161 1.265004 1.284685 1.299008 1.307522 1.361225 1.367086 1.378274 1.433747 1.464598 1.500480 1.516778 1.520365 1.696619 1.785603 22.274100 22.376632 22.467938 22.476258 22.527966 22.549443 22.559678 22.560603 22.562055 22.570089 22.600740 22.640325 22.643574 22.646665 22.659735 22.670289 22.689237 22.691066 22.712840 22.774184 22.792884 31.545605 41.509018 41.560584 29.115446 29.116816 22.049689 15.956182 15.958947 15.954677 15.955334 15.955403 15.958643 15.959289 15.959183 15.955253 15.955484 15.955733 15.956190 15.954777 15.956014 15.955860 15.955915 15.954339 15.954304 15.956445 15.957093 15.957459 2.485552 2.813071 1.711291 1.473391 1.493845 1.515453 1.498064 1.400960 1.601999 1.614751 1.633878 1.510283 1.617227 1.595396 1.350358 1.536446 1.415073 1.487496 1.495662 1.491581 1.544700 1.387942 0.988605 1.231473 1.349606 1.142167 1.237720 1.263959 1.241859 1.293501 1.908493 1.403379 1.272666 1.252386 1.202705 1.209429 1.189188 1.204226 1.076702 1.374282 1.238837 1.442328 1.468344 1.130695 1.138701 1.173251 1.219354 1.158331 1.550613 1.500241 1.120928 1.373895 1.364100 1.428946 1.492815 1.411988 1.262552 2.239497 1.821540 1.141831 1.183863 1.728423 1.264126 1.728518 2.005470 1.455463 1.457599 1.405630 1.697949 2.160365 1.083443 1.232055 1.461314 1.255288 1.407073 1.437701 1.130773 1.117686 1.202212 1.395454 1.430566 1.359157 1.239855 1.147995 1.250570 1.246269 1.166838 1.277401 1.267866 1.267245 1.247866 1.277870 1.134483 1.185099 1.193096 1.402344 1.015904 1.310010 1.373008 1.157702 1.563594 1.423602 1.264646 1.482990 1.363126 1.213767 1.353295 1.021816 1.386893 1.170763 1.295739 1.272897 1.192547 1.408431 1.243906 1.420499 1.438962 1.346675 1.335933 1.395282 1.383144 1.688883 1.323588 1.399856 1.752795 1.467393 1.453607 1.563292 1.500803 1.548911 1.561304 1.424566 1.683398 1.820281 1.892986 1.901683 2.119051 1.780742 1.523242 1.770097 1.810765 1.908866 1.679459 1.698315 1.916843 1.770084 1.878461 1.843643 2.082478 2.072220 1.854573 1.784207 2.043319 1.838917 2.091091 2.287981 2.021823 2.005739 2.354817 1.984805 1.974242 2.127357 2.070392 2.287354 2.050125 2.316926 1.767453 2.125255 2.181562 1.746230 1.847961 1.953788 1.974934 2.427579 1.996688 2.441786 3.044762 2.564034 2.163038 2.208517 1.957410 2.178166 1.970189 2.765774 2.255099 2.474790 2.428736 2.503815 2.417677 2.601782 2.553247 2.613966 2.637582 2.888163 2.740873 2.844591 2.823775 2.773798 2.896526 2.859496 2.906895 2.778552 2.904525 2.924046 2.910873 2.905330 2.945088 2.959178 2.925696 2.952952 2.994392 3.038360 2.858577 2.942453 2.635398 2.845745 2.613232 2.720564 2.937153 2.567146 2.646798 2.671711 2.690588 2.659209 2.665819 2.675396 2.583597 2.704114 2.705814 2.558662 2.686861 2.761017 2.782418 2.817706 2.879612 2.870644 2.783005 2.713904 2.768386 2.897636 3.213149 3.031071 3.288178 3.536153 5.016443 5.331939 57.410413 57.405463 57.399402 57.405362 57.406231 57.409026 57.405643 57.406932 57.407542 57.405774 57.402017 57.379781 57.398084 57.383208 57.394672 57.381053 57.397877 57.397839 57.390504 57.382401 57.384713 80.071888 105.849518 105.839714 1.014929925779D+03 PT14812.600S 2017-04-24T21:27:09.000+02:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|51 H 1S|2S 1.13229 0.85933 0.94523 0.88779 1.03555 1.19242 1.23310 0.16771 0.35645 0.41919 1.13249 0.85916 0.97616 0.84219 1.25688 1.09837 1.04011 0.39079 0.29754 0.29498 1.15939 0.83082 0.83561 0.74397 0.96415 1.15362 0.91030 0.10038 0.32393 0.01641 1.17427 0.81416 0.73327 0.61711 0.82486 0.90968 0.92880 0.03159 0.14087 0.17631 1.17423 0.81412 0.72554 0.61054 0.86672 0.89502 0.92665 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233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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|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 -18.80719 -18.76148 -13.97981 -10.02901 -9.95449 -9.93029 -9.92032 -9.92023 -9.91489 -9.91390 -9.91363 -9.90633 -9.90603 -9.90601 -9.90519 -9.90512 -9.90472 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0.27383 0.50881 0.27663 0.51788 0.26210 0.51687 0.27011 0.51308 0.30555 0.51850 0.27602 0.51198 0.24832 0.51283 0.24869 0.51204 0.26852 0.51190 0.26194 0.51181 0.26836 0.50896 0.27561 0.50846 0.26264 0.51272 0.27221 0.50978 0.27889 0.51471 0.23505 0.51647 0.25628 0.51636 0.25434 0.51132 0.20881 0.51593 0.25877 0.51617 0.25933 0.51622 0.25856 0.51621 0.25824 0.51592 0.25595 0.51598 0.25597 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 51 O O 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 H H H H H H H -0.266525 -0.248387 -0.087759 -0.336285 -0.403979 -0.383832 -0.309578 -0.525516 -0.271922 0.492181 0.469489 0.258683 -0.690295 -0.703787 -0.350392 -0.417285 -0.433876 -0.389033 -0.227776 -0.228041 -0.226229 -0.241019 -0.243880 -0.243327 0.196276 0.206265 0.213615 0.214558 0.220024 0.213023 0.181371 0.205481 0.239706 0.238481 0.219438 0.226168 0.219826 0.215435 0.228903 0.215073 0.211338 0.250234 0.227250 0.229295 0.279866 0.225296 0.224494 0.225219 0.225545 0.228135 0.228055 0.00000 -4.87363804e-01 -2.05708114e-01 5.61459878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2388 -0.5229 1.4271 1.9607 -137.5651 -139.8676 -138.3713 2.2842 1.4102 3.2170 1.0362 -1.2662 0.2300 2.2842 1.4102 3.2170 64.5587 21.6455 49.6939 49.8522 33.6931 6.2555 23.0780 16.7123 9.8424 20.3957 -10857.2415 -3383.9033 -1714.7676 1238.7389 300.4419 726.7420 -459.1166 350.1415 -398.8732 -2558.9264 -2087.8975 -830.7962 -74.5952 100.8298 257.5164 0 -1020.2548331 8.736E-9 6.436E-6 0.7704118,-0.9414149,0.1710031,1.6982166,1.0484716,2.3917711 C01 [X(C21H27N1O2)] -0.4873638 -0.2057081 0.5614599 @ -0.000018737 0.000000681 0.000026351 -0.000011060 -0.000005476 0.000020709 -0.000000075 0.000002778 0.000000483 0.000005262 0.000000426 0.000001963 -0.000002622 -0.000001663 0.000002577 0.000000197 0.000002357 0.000008361 0.000001304 0.000002468 -0.000000841 -0.000008778 0.000011767 -0.000001877 -0.000005742 0.000007473 -0.000017032 0.000002877 -0.000000108 0.000007146 0.000004009 -0.000011279 0.000005122 0.000038288 -0.000012510 -0.000039247 0.000002561 -0.000000785 0.000000651 0.000003305 0.000001416 -0.000004479 0.000002908 -0.000001406 -0.000003801 -0.000001855 0.000003050 -0.000001077 -0.000001261 -0.000006551 -0.000005517 -0.000004469 0.000001156 0.000001736 -0.000001153 -0.000003094 -0.000003606 -0.000000786 -0.000000831 0.000000024 0.000005341 0.000001042 -0.000003320 -0.000001710 -0.000001497 -0.000000344 -0.000001540 -0.000000582 -0.000000661 -0.000001012 -0.000001118 0.000002789 -0.000002720 0.000002718 0.000002313 0.000000746 0.000000577 -0.000001075 -0.000000213 0.000001573 -0.000001924 0.000001617 0.000000106 -0.000001347 -0.000003423 0.000000938 0.000000244 0.000001946 -0.000000774 0.000003360 0.000000710 0.000003873 0.000000755 0.000000051 0.000000053 0.000001460 -0.000000333 0.000002164 -0.000002869 0.000000687 -0.000003509 0.000000634 -0.000001131 -0.000001387 0.000000169 -0.000002320 -0.000000321 0.000002624 -0.000000731 0.000003967 0.000000443 -0.000001242 0.000001929 0.000004259 0.000000980 0.000002403 0.000001299 0.000000373 0.000002939 0.000001300 0.000002250 0.000003422 0.000000840 -0.000001930 0.000000150 -0.000002466 0.000000773 -0.000000243 0.000000666 0.000001365 0.000002472 -0.000001534 0.000000722 -0.000004214 -0.000000957 -0.000000134 -0.000001914 -0.000002658 -0.000000798 -0.000000064 0.000001796 0.000001553 0.000000771 -0.000003341 -0.000002205 -0.000002766 0.000001551 0.000001038 -0.000001001 -0.000004155 -0.000002885 -0.000001578 0.000002503 298.2301999999998 AuxInfo=1/0/N:13,14,6,7,23,24,19,21,20,22,5,15,17,16,18,4,9,10,11,8,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,23.1/rA:51OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s1s5;s8;s8;s1s2s8;s6;s7;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000019152 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:13,14,6,7,23,24,19,21,20,22,5,15,17,16,18,4,9,10,11,8,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,23.1/rA:51OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s1s5;s8;s8;s1s2s8;s6;s7;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13282.inp" -scrdir="/scratch/" chk=000019152-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019152 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 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000235 0.000054 0.078021 0.024274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.172550e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1941.5974691882 294 684 294 88 88 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 51 51 51 1.00e+00 60 F C21H27NO2 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 0 298.2301999999998 AuxInfo=1/0/N:13,14,6,7,23,24,19,21,20,22,5,15,17,16,18,4,9,10,11,8,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,23.1/rA:51OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s1s5;s8;s8;s1s2s8;s6;s7;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980443 0.1078769 0.0922189 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= 19701 NPrTT= 99375 LenC2= 16104 LenP2D= 48604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.25D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 278 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.79910935862 -1019.95140290655 -0.152293547939 -1020.04131618128 -0.089913274725 -1019.20814343728 0.833172743995 -1020.17816184854 -0.970018411258 -1020.23517511009 -0.057013261550 -1020.25371142181 -0.018536311722 -1020.25433469347 -0.000623271659 -1020.25448879718 -0.000154103712 -1020.25451496216 -0.000026164977 -1020.25484543421 -0.000330472047 -1020.25485024042 -0.000004806213 -1020.25484683261 0.000003407812 -1020.25485112072 -0.000004288114 -1020.25485127856 -0.000000157835 -1020.25485128152 -0.000000002958 -1020.25485128175 -0.000000000237 -1020.25485128188 -0.000000000125 -1020.25485128 18 1.014929729751e+03 -6.256844196151e+03 2.280062145930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 680000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.53D+02 9.04D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 9.98D+01 2.57D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 4.13D-01 5.37D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 8.46D-05 6.58D-04. 84 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 2.01D-08 1.55D-05. 7 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.43D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.28D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 706 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.713 0.502 251.143 13.870 11.891 210.145 372.534 12.229 414.164 54.098 39.292 426.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7047.500S 2017-04-24T21:56:53.000+02:00 -18.80718 -18.76148 -13.97980 -10.02900 -9.95449 -9.93030 -9.92032 -9.92024 -9.91489 -9.91389 -9.91363 -9.90635 -9.90605 -9.90600 -9.90520 -9.90512 -9.90472 -9.90451 -9.90427 -9.90146 -9.89953 -9.89782 -9.88056 -9.88017 -1.00825 -0.93053 -0.82828 -0.78763 -0.77198 -0.73230 -0.71306 -0.67928 -0.67449 -0.67273 -0.67084 -0.66127 -0.63531 -0.60223 -0.56739 -0.55445 -0.55084 -0.54116 -0.53863 -0.52400 -0.50347 -0.49244 -0.46667 -0.46008 -0.44253 -0.43943 -0.42424 -0.41950 -0.41723 -0.40896 -0.40054 -0.39500 -0.39349 -0.38934 -0.38042 -0.37678 -0.37358 -0.36985 -0.36384 -0.35453 -0.34889 -0.34549 -0.34396 -0.32745 -0.32423 -0.31990 -0.31888 -0.31599 -0.31221 -0.30589 -0.30267 -0.29940 -0.29889 -0.29359 -0.29268 -0.28810 -0.27964 -0.25793 -0.23627 -0.22621 -0.22403 -0.21838 -0.21359 -0.15301 -0.05613 -0.04308 -0.03769 -0.03349 -0.02093 0.05100 0.07583 0.08349 0.08771 0.09319 0.09585 0.09807 0.09991 0.10096 0.10995 0.11645 0.11867 0.12702 0.13018 0.13266 0.13598 0.13704 0.13915 0.14210 0.14728 0.15178 0.15239 0.15645 0.15953 0.16609 0.17082 0.17332 0.17724 0.18061 0.18454 0.18468 0.19252 0.19399 0.20183 0.20263 0.20865 0.21451 0.21773 0.22089 0.22641 0.22821 0.23010 0.23824 0.24140 0.25199 0.25341 0.25935 0.26414 0.26945 0.27452 0.27738 0.28390 0.28912 0.29127 0.29334 0.30535 0.30928 0.31349 0.32235 0.32568 0.32798 0.33491 0.33653 0.34325 0.34688 0.35044 0.35619 0.36168 0.36310 0.36622 0.37095 0.37500 0.37782 0.38162 0.38971 0.39046 0.39562 0.39937 0.40067 0.40821 0.41496 0.41620 0.41833 0.42388 0.42910 0.43345 0.44523 0.44976 0.45398 0.45849 0.46684 0.46946 0.47245 0.48500 0.49395 0.50026 0.50221 0.52194 0.52397 0.53481 0.54360 0.54659 0.57637 0.58091 0.58672 0.60933 0.62036 0.62380 0.62497 0.63997 0.64212 0.66674 0.68076 0.68620 0.69929 0.70610 0.72190 0.72896 0.74212 0.79174 0.79811 0.81540 0.83156 0.84255 0.86067 0.86636 0.87010 0.88864 0.90222 0.91625 0.91876 0.92162 0.92860 0.93152 0.93873 0.94373 0.96639 0.97218 0.98542 0.99560 0.99666 1.00561 1.03621 1.04395 1.04660 1.07088 1.07191 1.07673 1.08495 1.09238 1.09898 1.10736 1.11393 1.12027 1.12782 1.14170 1.14943 1.15815 1.17783 1.18957 1.19878 1.22034 1.24916 1.26500 1.28466 1.29899 1.30752 1.36121 1.36709 1.37822 1.43374 1.46460 1.50046 1.51679 1.52037 1.69659 1.78562 22.27409 22.37662 22.46794 22.47626 22.52797 22.54944 22.55966 22.56060 22.56205 22.57008 22.60074 22.64032 22.64357 22.64667 22.65972 22.67029 22.68924 22.69105 22.71284 22.77418 22.79288 31.54561 41.50903 41.56059 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 51 O O 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 H H H H H H H -0.266465 -0.248374 -0.087808 -0.336009 -0.404221 -0.383901 -0.309494 -0.525505 -0.271860 0.492217 0.469567 0.258513 -0.690221 -0.703831 -0.350701 -0.417245 -0.433775 -0.389128 -0.227662 -0.228094 -0.226245 -0.240958 -0.243873 -0.243296 0.196209 0.206220 0.213652 0.214598 0.220048 0.213012 0.181376 0.205441 0.239697 0.238484 0.219424 0.226155 0.219813 0.215427 0.228919 0.215085 0.211342 0.250321 0.227261 0.229278 0.279864 0.225265 0.224518 0.225243 0.225530 0.228156 0.228035 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.266465 -0.248374 -0.087808 0.066419 0.024029 0.049158 0.077324 -0.285809 0.186048 0.492217 0.469567 0.258513 -0.028826 -0.048486 -0.100380 -0.189984 -0.204498 -0.109264 -0.002397 -0.003576 -0.001001 -0.015428 -0.015717 -0.015261 0.00000 -4.77859036e-01 8.99251236e-02 -5.98827673e-01 2.43712652e+02 5.02350425e-01 2.51142901e+02 1.38702294e+01 1.18909764e+01 2.10145254e+02 -5.9081 0.0002 0.0005 0.0007 3.4286 5.2564 13.4727 14.3246 21.9527 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4108 14.2512 21.8346 22.8353 31.0053 38.8635 54.5992 59.4249 78.4166 88.5518 107.9821 116.9646 159.1706 178.4024 192.9428 212.2781 229.6022 237.5093 244.9946 253.7336 274.6897 281.1382 296.2403 301.9676 342.8845 394.8882 402.7950 404.8837 419.7624 476.9189 483.9555 500.3711 529.4166 545.8541 614.7145 615.9386 627.6440 695.0725 704.4608 708.6830 726.3846 735.0445 745.9153 756.1913 767.0972 786.8641 802.9011 816.6866 846.4717 856.5631 859.1303 861.5935 871.9887 903.9858 913.4196 929.6140 952.9847 971.6645 976.7910 983.5403 989.9205 991.1712 993.2633 1002.0641 1021.4814 1028.0200 1030.1773 1041.3167 1064.7920 1075.2545 1079.1751 1088.9951 1090.0282 1095.0239 1106.5089 1118.2374 1161.4538 1171.6033 1172.2318 1180.5498 1189.0723 1193.8286 1195.0469 1200.1847 1219.0911 1239.1594 1249.9917 1275.4166 1294.1648 1298.6198 1317.5546 1332.8362 1336.1939 1338.8249 1339.7136 1360.0370 1369.4410 1374.2777 1382.1194 1383.0213 1386.1579 1387.0715 1440.6313 1442.7263 1451.1747 1457.7207 1466.8559 1470.5569 1474.9530 1479.4096 1479.5401 1482.2825 1483.0357 1488.2816 1498.9333 1591.4424 1594.8785 1607.5877 1611.9397 1630.9613 2858.8134 2897.0087 2979.0903 2984.0271 2988.7075 3000.2177 3005.3405 3008.8435 3023.4732 3038.4557 3047.8190 3060.1767 3074.2530 3074.4518 3077.9933 3081.5710 3088.6850 3116.2938 3117.0375 3126.0130 3127.7467 3139.4922 3140.7870 3152.2643 3155.1583 3163.9434 3167.1198 4.0670 3.8088 3.7318 4.1314 4.3979 3.9999 2.8965 3.5123 3.4552 3.6070 5.3159 2.7752 2.5123 2.0313 3.5273 4.3200 1.3196 2.4428 4.3165 2.2681 2.4203 4.3471 1.7339 4.0796 4.9903 2.3025 2.7918 2.8610 2.8691 3.4671 2.7626 3.6482 2.6509 6.2074 6.3149 6.3589 4.8373 3.6872 2.1017 1.8304 3.3362 2.3289 2.2242 1.8390 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