Gaussian 09 GINC-KIMIK2067 CBGUSER 000272132 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:16,22,23,19,21,17,6,7,20,9,10,8,12,13,5,14,11,15,18,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,20.2,22.1/rA:47OO1NN2CCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s3s7;s1s8;s11;s2s3;s12;s14;s13;s14;s4s15;s15;s4s17;s18;s19;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s16;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15395.inp" -scrdir="/scratch/" chk=000272132.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 000272132 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 16 16 14 14 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 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 19 19 20 21 21 22 22 23 11 38 13 9 10 13 18 20 6 7 8 24 9 25 26 10 27 28 11 29 30 31 32 33 34 12 35 14 36 37 16 15 17 18 19 39 40 41 20 42 21 22 43 44 23 45 23 46 47 1.4422 0.9778 1.2218 1.486 1.4924 1.413 1.393 1.3288 1.5431 1.5413 1.5411 1.1204 1.5387 1.106 1.1059 1.537 1.1074 1.1059 1.5333 1.1113 1.1047 1.1154 1.1087 1.1165 1.1114 1.5439 1.1139 1.5004 1.1092 1.1118 1.5035 1.4388 1.3778 1.4251 1.4295 1.0977 1.0964 1.103 1.4309 1.0877 1.4343 1.3725 1.0898 1.0981 1.3706 1.0918 1.4266 1.0896 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 10 18 6 6 6 7 7 8 5 5 5 9 9 25 5 5 5 10 10 27 5 5 5 11 11 29 3 3 3 6 6 31 3 3 3 7 7 33 1 1 1 8 8 12 11 11 11 14 14 36 2 2 3 12 12 15 14 14 18 13 13 13 39 39 40 14 14 20 4 4 15 15 15 22 4 4 17 18 18 23 19 19 23 21 21 22 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 38 10 13 13 20 7 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 8 12 35 12 35 35 14 36 37 36 37 37 3 16 16 15 17 17 18 19 19 39 40 41 40 41 41 20 42 42 15 21 21 22 43 43 17 44 44 23 45 45 23 46 46 22 47 47 110.6553 112.7019 122.412 117.2857 118.1454 110.0743 110.1339 108.447 111.2841 108.8396 107.9835 110.6861 110.0799 110.1231 109.5809 110.0552 106.2179 111.3035 110.2819 110.3132 109.4184 109.4204 105.9576 111.796 109.3106 110.531 108.1798 110.665 106.1628 111.5567 107.4344 110.7497 110.0598 110.6568 106.1921 111.5432 108.9094 107.7993 110.2956 110.933 107.2196 103.9754 109.3467 107.9229 112.1834 112.2147 110.8595 111.4186 110.4479 108.7174 110.4377 110.825 104.7833 119.6079 122.1427 118.0262 120.7983 120.2571 118.9391 117.8388 123.8408 118.3203 112.3023 112.293 109.4856 108.4431 106.9169 107.1315 119.5535 121.6055 118.8382 122.2259 117.7203 120.0538 120.6956 118.9205 120.3836 123.2967 117.0651 119.6382 119.7938 118.0908 122.1154 120.6429 120.7919 118.5652 120.4931 120.8241 118.6828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 20 20 18 18 7 7 7 8 8 8 24 24 24 6 6 6 8 8 8 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 8 8 8 35 35 35 11 11 36 36 37 37 2 2 2 3 3 3 12 12 17 17 12 12 15 15 14 14 19 19 14 14 18 18 14 14 42 42 4 4 15 15 15 15 43 43 18 18 45 45 19 19 46 46 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 18 18 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 12 35 6 31 32 6 31 32 7 33 34 7 33 34 2 16 2 16 15 21 17 44 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 3 31 32 3 31 32 3 31 32 3 33 34 3 33 34 3 33 34 1 12 35 1 12 35 1 12 35 14 36 37 14 36 37 14 36 37 15 17 15 17 15 17 39 40 41 39 40 41 18 19 18 19 20 42 20 42 4 21 4 21 22 43 22 43 4 44 4 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 179.9593 59.9753 -60.7017 -56.1513 64.5536 -179.8812 92.5245 -146.7705 -31.2054 55.3396 177.3062 -66.6771 -95.0672 26.8995 142.9162 -161.5053 23.8047 -14.165 171.145 0.018 179.9448 -0.2277 179.8255 -54.8925 -176.1876 67.0278 -177.9584 60.7466 -56.0381 64.0759 -57.2191 -174.0038 54.4536 -67.1838 176.1151 176.8429 55.2054 -61.4956 -64.2744 174.0882 57.3871 -164.4799 -44.7326 71.7672 73.1652 -167.0875 -50.5877 -46.2287 73.5186 -169.9816 55.8141 -63.343 179.5965 177.4035 58.2463 -58.8141 -66.146 174.6968 57.6364 -54.4628 -175.6259 65.7279 67.6758 -53.4873 -172.1336 -176.6422 62.1947 -56.4515 75.7119 -166.2436 -40.6595 -44.698 73.3466 -161.0694 -160.6106 -42.5661 83.0179 -75.8261 161.0415 46.5941 169.3654 46.233 -68.2145 43.0439 -80.0885 165.464 -80.5101 98.6298 42.6281 -138.232 158.2912 -22.5688 -121.3025 116.1681 -2.6985 53.2446 -69.2847 171.8487 179.1848 -0.9063 0.0337 179.9426 -179.3837 1.2367 -0.2279 -179.6075 0.0775 -179.8475 -179.8365 0.2384 179.8369 -0.3495 -0.2546 179.559 0.341 -179.7135 179.7378 -0.3167 -179.9901 0.0369 -0.0617 179.9653 0.0928 -179.967 -179.718 0.2222 -0.106 179.964 179.8659 -0.0641 0.0923 -179.9763 -179.8493 0.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 14457 LenP2D= 45012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.02D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00216 0.00300 0.00333 0.00450 0.00489 0.00518 0.00904 0.00994 0.01076 0.01475 0.01593 0.01685 0.01735 0.01751 0.01901 0.01943 0.01973 0.01988 0.02083 0.02098 0.02111 0.02130 0.02175 0.02248 0.02286 0.02537 0.03507 0.03664 0.03758 0.04191 0.04262 0.04327 0.04599 0.04651 0.04794 0.04814 0.04979 0.05055 0.05475 0.05581 0.05806 0.06067 0.07076 0.07243 0.07416 0.07504 0.08100 0.08128 0.08525 0.08617 0.09093 0.09170 0.09301 0.09751 0.12367 0.12376 0.12689 0.14059 0.15013 0.15860 0.15949 0.15999 0.16000 0.16002 0.16004 0.16020 0.16100 0.16176 0.16331 0.16743 0.17718 0.19811 0.21867 0.22003 0.22140 0.22454 0.22471 0.22953 0.24238 0.24497 0.24806 0.25027 0.25150 0.25497 0.27408 0.27499 0.27755 0.28234 0.28602 0.29281 0.29864 0.31006 0.31576 0.31815 0.32013 0.32213 0.32283 0.32384 0.32429 0.32519 0.32664 0.32696 0.32844 0.32943 0.33027 0.33042 0.33106 0.33259 0.33363 0.33591 0.33894 0.33926 0.34073 0.34603 0.34789 0.34838 0.34866 0.35084 0.35387 0.37566 0.38608 0.38760 0.39334 0.40161 0.40960 0.41886 0.43522 0.45376 0.48601 0.48890 0.50132 0.52025 0.57505 0.87321 RFO step: Lambda=-2.63192211D-08. 1 2 0.00082413 0.00000048 0.00000021 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.78520 1.87508 2.40586 2.78836 2.79621 2.63239 2.63208 2.54263 2.92927 2.92991 2.92425 2.09634 2.92399 2.09403 2.09672 2.91877 2.09637 2.09077 2.90362 2.09602 2.09768 2.10108 2.08014 2.08235 2.09935 2.94744 2.10075 2.86543 2.09019 2.08925 2.89382 2.73485 2.65085 2.74455 2.71079 2.08874 2.08919 2.07821 2.70425 2.06978 2.70493 2.64095 2.06943 2.07269 2.63883 2.06782 2.70325 2.07023 2.06996 1.90079 1.99576 2.19718 2.09024 2.04337 1.91054 1.92437 1.89596 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2.09077 2.90363 2.09603 2.09767 2.10109 2.08014 2.08233 2.09938 2.94743 2.10078 2.86543 2.09019 2.08926 2.89383 2.73486 2.65085 2.74455 2.71083 2.08878 2.08918 2.07822 2.70428 2.06978 2.70496 2.64093 2.06943 2.07269 2.63882 2.06782 2.70330 2.07023 2.06997 1.90089 1.99580 2.19717 2.09021 2.04339 1.91045 1.92446 1.89593 1.97095 1.88522 1.87477 1.95149 1.92152 1.90973 1.90272 1.90157 1.87512 1.94753 1.91453 1.92931 1.90302 1.89064 1.87718 1.99742 1.90321 1.91191 1.88275 1.89356 1.87080 1.93486 1.90166 1.92014 1.90345 1.92689 1.87562 1.93929 1.87014 1.89887 1.95134 1.91102 1.89166 1.85383 1.93469 1.91058 1.94601 1.92352 1.89505 1.96261 1.89335 1.87598 1.94193 1.91328 1.87340 2.12166 2.10889 2.05264 2.13137 2.09922 2.05163 2.05993 2.15794 2.06531 1.95630 1.95565 1.87056 1.88651 1.89755 1.89578 2.10141 2.09784 2.08375 2.14708 2.04847 2.08764 2.10952 2.09030 2.08333 2.16292 2.02733 2.09293 2.10428 2.04744 2.13146 2.10336 2.09333 2.08650 2.09625 2.09806 2.08887 3.12314 1.00646 -1.08358 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0.00212 -3.13956 -0.00241 3.13880 -3.13537 0.00584 -0.00193 3.14153 3.13975 0.00002 0.00207 -3.14137 -3.13914 0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000006 0.003844 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.412014e-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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 19 19 20 21 21 22 22 23 11 38 13 9 10 13 18 20 6 7 8 24 9 25 26 10 27 28 11 29 30 31 32 33 34 12 35 14 36 37 16 15 17 18 19 39 40 41 20 42 21 22 43 44 23 45 23 46 47 1.4739 0.9922 1.2731 1.4755 1.4797 1.393 1.3928 1.3455 1.5501 1.5504 1.5474 1.1093 1.5473 1.1081 1.1095 1.5445 1.1093 1.1064 1.5365 1.1092 1.11 1.1118 1.1008 1.1019 1.1109 1.5597 1.1117 1.5163 1.1061 1.1056 1.5313 1.4472 1.4028 1.4524 1.4345 1.1053 1.1056 1.0997 1.431 1.0953 1.4314 1.3975 1.0951 1.0968 1.3964 1.0942 1.4305 1.0955 1.0954 -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 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 11 9 9 10 18 6 6 6 7 7 8 5 5 5 9 9 25 5 5 5 10 10 27 5 5 5 11 11 29 3 3 3 6 6 31 3 3 3 7 7 33 1 1 1 8 8 12 11 11 11 14 14 36 2 2 3 12 12 15 14 14 18 13 13 13 39 39 40 14 14 20 4 4 15 15 15 22 4 4 17 18 18 23 19 19 23 21 21 22 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 38 10 13 13 20 7 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 8 12 35 12 35 35 14 36 37 36 37 37 3 16 16 15 17 17 18 19 19 39 40 41 40 41 41 20 42 42 15 21 21 22 43 43 17 44 44 23 45 45 23 46 46 22 47 47 108.9075 114.3485 125.8891 119.7619 117.0764 109.4658 110.2584 108.6304 112.9289 108.0111 107.4176 111.8142 110.0911 109.4193 109.0202 108.9514 107.4368 111.5789 109.7 110.5375 109.034 108.3291 107.5576 114.4432 109.0441 109.5427 107.882 108.4895 107.1872 110.8552 108.957 110.0165 109.0614 110.4028 107.4672 111.1143 107.1515 108.7936 111.8028 109.4887 108.3919 106.2218 110.8395 109.4661 111.502 110.2059 108.5846 112.4426 108.487 107.4802 111.2649 109.6249 107.3417 121.5628 120.8277 117.6094 122.1189 120.2763 117.5492 118.0262 123.6405 118.3333 112.0922 112.0412 107.1741 108.0916 108.7273 108.618 120.4023 120.1961 119.3909 123.0182 117.3689 119.613 120.8672 119.7676 119.3634 123.9273 116.1563 119.9164 120.5669 117.3103 122.1228 120.5137 119.936 119.5503 120.1058 120.2077 119.6865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 20 20 18 18 7 7 7 8 8 8 24 24 24 6 6 6 8 8 8 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 8 8 8 35 35 35 11 11 36 36 37 37 2 2 2 3 3 3 12 12 17 17 12 12 15 15 14 14 19 19 14 14 18 18 14 14 42 42 4 4 15 15 15 15 43 43 18 18 45 45 19 19 46 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 18 18 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 12 35 6 31 32 6 31 32 7 33 34 7 33 34 2 16 2 16 15 21 17 44 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 3 31 32 3 31 32 3 31 32 3 33 34 3 33 34 3 33 34 1 12 35 1 12 35 1 12 35 14 36 37 14 36 37 14 36 37 15 17 15 17 15 17 39 40 41 39 40 41 18 19 18 19 20 42 20 42 4 21 4 21 22 43 22 43 4 44 4 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 178.9757 57.6971 -62.0539 -55.5905 64.4345 -177.9905 124.1349 -115.8402 1.7348 55.7712 178.1728 -64.8381 -123.9724 -1.5709 115.4182 -179.0175 0.986 0.6942 -179.3023 0.221 -179.7991 -0.1408 179.8701 -53.7699 -175.1147 67.0285 -178.5832 60.072 -57.7848 63.9558 -57.389 -175.2458 53.68 -67.2588 174.297 176.9279 55.9891 -62.4551 -64.4327 174.6285 56.1843 -174.1149 -53.2032 63.8129 63.0776 -176.0106 -58.9945 -55.9065 65.0052 -177.9787 54.3515 -65.6112 176.5265 176.3133 56.3507 -61.5116 -66.7186 173.3187 55.4564 -54.3403 -174.0069 65.8579 66.9861 -52.6805 -172.8158 -176.241 64.0925 -56.0428 57.95 178.8026 -60.5335 -63.6016 57.251 177.9149 -179.4049 -58.5523 62.1115 -62.0869 174.4192 58.6469 179.7991 56.3051 -59.4672 58.1903 -65.3037 178.924 -81.2983 95.9228 40.6318 -142.1471 159.2091 -23.5698 -120.3094 117.9616 -1.0922 59.6871 -62.0419 178.9043 177.4677 -2.6234 0.1744 -179.9167 -177.448 3.7477 -0.1025 -178.9067 -0.2428 179.7778 179.8434 -0.136 -179.7594 -0.2607 0.1492 179.648 0.088 -179.9233 178.9018 -1.1095 -179.8626 0.1351 0.1179 -179.8843 -0.1413 179.8364 -179.642 0.3356 -0.1073 179.9977 179.895 0.0 0.1188 -179.9857 -179.859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:16,22,23,19,21,17,6,7,20,9,10,8,12,13,5,14,11,15,18,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,20.2,22.1/rA:47OO1NN2CCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s3s7;s1s8;s11;s2s3;s12;s14;s13;s14;s4s15;s15;s4s17;s18;s19;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s16;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.480893 0.000000 5.838162 2.279230 0.000000 5.315539 10.855615 10.001382 0.000000 3.006508 4.602022 2.944093 7.508522 0.000000 4.200367 4.307865 2.501205 8.957204 1.543072 0.000000 3.966157 3.580339 2.504839 7.551427 1.541269 2.527692 0.000000 2.345005 5.714708 4.359621 6.583232 1.541137 2.528502 2.544613 0.000000 5.274413 3.625344 1.486021 9.993915 2.534963 1.538681 2.934687 3.895903 0.000000 5.104202 2.729335 1.492366 8.788656 2.541518 2.941323 1.537032 3.910265 2.479352 0.000000 1.442185 6.673522 5.378123 5.104644 2.545776 3.883144 3.167595 1.533315 5.069036 4.561849 0.000000 2.436975 7.756756 6.700571 4.341512 3.910703 5.081956 4.424389 2.553896 6.406583 5.912896 1.543914 0.000000 6.983776 1.221754 1.412951 10.879026 4.001634 3.392643 3.354439 5.216750 2.540778 2.481311 6.331958 7.500589 0.000000 3.078087 8.702709 7.725314 2.841360 5.025423 6.355926 5.313269 3.872727 7.560089 6.730224 2.515293 1.500389 8.567320 0.000000 4.097107 8.591543 7.923028 2.467452 5.539726 6.955026 5.421926 4.593337 8.024021 6.769995 3.294335 2.555806 8.657173 1.438842 0.000000 7.877604 2.389103 2.500673 12.068347 4.888029 3.847553 4.589167 6.000782 2.964995 3.854747 7.298765 8.406607 1.503509 9.605584 9.823491 0.000000 3.414923 9.900429 8.739241 2.429154 5.936445 7.228240 6.410770 4.795886 8.432932 7.764811 3.406571 2.496595 9.685154 1.377847 2.426380 10.689115 0.000000 5.098972 9.761531 9.119113 1.392963 6.802618 8.265130 6.629856 5.936489 9.264270 7.875384 4.545058 3.840362 9.886480 2.452792 1.425079 11.112965 2.771579 0.000000 4.620625 7.596053 7.256011 3.746728 5.233709 6.594516 4.780209 4.451627 7.573221 6.093552 3.478628 3.004924 7.811430 2.530740 1.429515 9.015024 3.761196 2.450966 0.000000 4.598846 10.896065 9.817921 1.328772 7.125276 8.495500 7.438024 6.096504 9.615196 8.721438 4.632310 3.810359 10.772177 2.427124 2.779900 11.863994 1.430925 2.334992 4.206364 0.000000 6.289647 10.018286 9.647790 2.419957 7.634121 9.109698 7.193674 6.916819 9.991580 8.322525 5.615216 5.032095 10.308453 3.774252 2.476957 11.611464 4.205689 1.434285 2.821606 3.630372 0.000000 5.858935 7.928330 7.897990 4.199333 6.245686 7.596953 5.518888 5.654548 8.424464 6.651709 4.747867 4.377146 8.334506 3.772929 2.435216 9.615198 4.860317 2.807178 1.372473 4.993627 2.428572 0.000000 6.598183 9.188494 9.100388 3.674765 7.390963 8.813905 6.713369 6.793156 9.614903 7.777478 5.689411 5.234794 9.609277 4.266767 2.829330 10.932881 5.041781 2.426748 2.432037 4.760304 1.370557 1.426609 0.000000 2.601874 5.249222 3.338059 7.382478 1.120442 2.174999 2.178579 2.167198 2.797006 2.813508 2.664077 4.175779 4.609226 5.103949 5.687418 5.514533 5.823714 6.821658 5.587857 6.939641 7.701566 6.599218 7.599423 0.000000 4.119072 5.348054 3.449908 9.173901 2.185422 1.105963 3.490951 2.778887 2.175159 3.939444 4.096445 5.214486 4.351677 6.533439 7.330408 4.568789 7.241646 8.625377 7.156130 8.560806 9.597054 8.265780 9.433961 2.489848 0.000000 4.814143 4.087197 2.810496 9.251415 2.185904 1.105869 2.831174 2.741423 2.181172 3.376334 4.232479 5.195385 3.249774 6.555431 7.097777 3.529200 7.531396 8.471235 6.600520 8.831600 9.270878 7.573514 8.876301 3.097210 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AuxInfo=1/0/N:16,22,23,19,21,17,6,7,20,9,10,8,12,13,5,14,11,15,18,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,20.2,22.1/rA:47OO1NN2CCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s3s7;s1s8;s11;s2s3;s12;s14;s13;s14;s4s15;s15;s4s17;s18;s19;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s16;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.529417 0.000000 5.660952 2.327636 0.000000 5.169913 11.639180 10.292243 0.000000 2.927834 4.972993 2.945254 7.696162 0.000000 4.294219 4.658324 2.489373 9.110369 1.550104 0.000000 3.654109 3.960100 2.494329 7.857421 1.550442 2.531499 0.000000 2.408003 6.244918 4.373499 6.669904 1.547447 2.541365 2.582224 0.000000 5.295848 3.708228 1.475537 10.236991 2.565059 1.547308 2.949087 3.926953 0.000000 4.797004 2.801078 1.479690 9.158195 2.559486 2.942080 1.544546 3.948161 2.483346 0.000000 1.473863 7.096684 5.394398 5.179397 2.592926 3.939116 3.155289 1.536532 5.154891 4.590656 0.000000 2.498119 8.448980 6.793548 4.408394 3.966452 5.094869 4.585551 2.559393 6.467223 6.077484 1.559719 0.000000 6.994780 1.273126 1.393002 11.450189 4.249163 3.643939 3.595163 5.579438 2.554902 2.485215 6.617824 7.965665 0.000000 3.024099 9.446412 7.911276 2.893412 5.148669 6.433980 5.550326 3.913380 7.707045 6.996571 2.556889 1.516318 9.086460 0.000000 4.003014 9.596799 8.360423 2.500778 5.852616 7.204225 5.889907 4.741898 8.394636 7.316379 3.368572 2.593675 9.421660 1.447221 0.000000 8.027315 2.442139 2.502534 12.651640 5.159530 4.136595 4.839991 6.411491 2.972154 3.876454 7.640997 8.900377 1.531346 10.142612 10.584474 0.000000 3.339135 10.454101 8.774385 2.451032 5.934678 7.204612 6.502810 4.775830 8.441269 7.858444 3.442797 2.532145 10.029869 1.402767 2.437233 11.063738 0.000000 4.963100 10.751290 9.576246 1.392835 7.112492 8.524451 7.090937 6.084293 9.652091 8.434488 4.629173 3.898941 10.643907 2.485764 1.452355 11.868413 2.778708 0.000000 4.572303 8.897238 7.932008 3.777811 5.726719 7.003110 5.487651 4.704665 8.147536 6.910859 3.578790 3.049949 8.841192 2.540151 1.434490 10.017056 3.781508 2.478840 0.000000 4.458491 11.479200 9.911233 1.345502 7.164129 8.509993 7.575071 6.096535 9.676395 8.877640 4.670701 3.850705 11.150052 2.459137 2.796748 12.265208 1.431027 2.335901 4.227497 0.000000 6.140075 11.191108 10.277324 2.412867 8.046314 9.468222 7.788519 7.109605 10.524675 9.070311 5.702533 5.084869 11.234952 3.797876 2.492532 12.522003 4.210002 1.431387 2.840526 3.631827 0.000000 5.806392 9.434797 8.766386 4.233342 6.843241 8.118198 6.363157 5.959939 9.159244 7.675044 4.872442 4.447181 9.550360 3.808257 2.463313 10.788242 4.898303 2.841872 1.397529 5.028055 2.449536 0.000000 6.495677 10.593262 9.917821 3.699824 7.933161 9.293580 7.475422 7.060422 10.308164 8.734463 5.804041 5.304501 10.743037 4.305898 2.859823 12.034226 5.074055 2.455968 2.455514 4.790762 1.396407 1.430500 0.000000 2.517071 5.450493 3.329493 7.587843 1.109333 2.175345 2.167514 2.157059 2.826718 2.815500 2.782794 4.222482 4.716179 5.236344 6.043143 5.637957 5.793708 7.175098 6.138596 6.962617 8.180594 7.274953 8.226047 0.000000 4.383861 5.656635 3.435833 9.270851 2.193364 1.108115 3.498770 2.786931 2.177076 3.938999 4.196268 5.178298 4.557817 6.558157 7.508169 4.815875 7.174574 8.814501 7.471256 8.528846 9.872900 8.682895 9.817968 2.496157 0.000000 4.907985 4.591036 2.788890 9.375748 2.185760 1.109535 2.823195 2.758424 2.177233 3.365492 4.233028 5.203577 3.639827 6.611527 7.281045 4.004747 7.526866 8.669259 6.905181 8.853111 9.539426 7.967314 9.236335 3.092044 1.787689 0.000000 4.328341 3.841394 2.797098 8.092907 2.189547 2.829301 1.109349 2.800687 3.377022 2.175748 3.473886 4.678672 3.591426 5.705792 5.905798 4.766442 6.820398 7.180719 5.266498 7.907407 7.774822 6.057598 7.292145 3.088510 3.850176 2.669101 0.000000 3.245906 4.642572 3.432883 7.041734 2.198080 3.500088 1.106389 2.863195 3.940699 2.164373 2.852421 4.298692 4.481085 4.996078 5.191375 5.826667 5.924639 6.276239 4.840964 6.860563 6.915824 5.644889 6.645087 2.485053 4.353183 3.847755 1.787529 0.000000 2.650932 6.986905 4.943188 6.953901 2.178286 2.714935 3.527386 1.109164 4.178428 4.732144 2.153553 2.749445 6.174541 4.163712 5.232848 6.814689 4.798279 6.537120 5.395256 6.195483 7.686576 6.725786 7.768954 2.511130 2.496675 3.007355 3.795347 3.877469 0.000000 3.373704 6.158949 4.535899 6.994167 2.185403 2.809958 2.821156 1.110045 4.230962 4.233749 2.162161 2.770006 5.558116 4.179502 4.815305 6.327769 5.241533 6.240843 4.500431 6.548468 7.147948 5.686363 6.919819 3.081241 3.184030 2.567571 2.583510 3.214721 1.786081 0.000000 5.153403 4.306003 2.116436 10.240320 2.847585 2.180373 3.368310 4.263597 1.111841 2.772421 5.325550 6.699208 3.233265 7.844357 8.609998 3.671320 8.420958 9.782711 8.520720 9.609636 10.712900 9.565249 10.618033 2.657390 2.478251 3.090708 4.064390 4.172464 4.411409 4.808864 0.000000 6.266315 3.938312 2.121509 11.208924 3.519213 2.189381 3.941570 4.724670 1.100764 3.425953 6.069420 7.281762 2.670787 8.597168 9.316993 2.468336 9.337402 10.614351 9.031752 10.616154 11.495386 10.047972 11.244721 3.836252 2.526852 2.487631 4.187409 4.979805 4.838831 4.897852 1.783981 0.000000 5.575610 2.275264 2.089357 9.532321 3.525663 3.925000 2.205481 4.774039 3.401140 1.101930 5.273463 6.717076 2.501213 7.529407 7.652925 4.027788 8.466699 8.713000 7.097391 9.395788 9.187508 7.679237 8.724202 3.841388 4.969510 4.159617 2.491505 2.551248 5.657130 4.915855 3.750365 4.204045 0.000000 4.622527 3.510301 2.117263 9.116379 2.849137 3.366465 2.182818 4.291157 2.773724 1.110930 4.762642 6.313549 3.171171 7.121409 7.517597 4.463065 7.816637 8.531115 7.294454 8.773719 9.223112 8.089498 9.027139 2.652856 4.177889 4.058182 3.091997 2.468344 4.969296 4.817477 2.599230 3.767243 1.794687 0.000000 2.121345 6.689573 5.282289 5.092011 2.860914 4.306246 2.829397 2.185564 5.351767 4.273446 1.111670 2.184887 6.404110 2.780665 3.096760 7.575240 3.847767 4.327970 3.001777 4.862602 5.188497 4.138160 5.114526 3.150603 4.804259 4.516087 3.049146 2.245368 3.084820 2.516662 5.587462 6.319823 4.754318 4.519463 0.000000 3.435411 8.357033 6.862907 4.949416 4.221851 5.187705 4.702856 2.756647 6.611562 6.241500 2.179496 1.106079 7.914832 2.176967 2.804779 8.797105 3.375067 4.211884 2.802035 4.585866 5.211964 4.143942 5.188520 4.730141 5.351117 5.057912 4.531998 4.532815 3.043061 2.504072 7.015385 7.346080 6.799445 6.658283 2.533002 0.000000 2.708419 8.965111 7.123136 4.881335 4.209614 5.138614 5.138555 2.766050 6.570154 6.565924 2.165864 1.105581 8.344349 2.155832 3.468943 9.145331 2.640602 4.628665 4.083763 4.060725 5.914792 5.475078 6.262994 4.363845 4.982826 5.303949 5.304852 4.997660 2.492684 3.095909 6.736266 7.304311 7.326470 6.739823 3.080456 1.781773 0.000000 0.992247 8.226622 6.478200 4.336985 3.845727 5.262693 4.359438 3.282721 6.214982 5.482045 2.025982 2.658435 7.788765 2.639666 3.526813 8.895534 2.730008 4.262074 4.314198 3.653021 5.456410 5.472213 5.965493 3.414468 5.375665 5.851830 5.008952 3.745761 3.550329 4.141859 6.034407 7.212065 6.156906 5.247001 2.397601 3.679955 2.971573 0.000000 8.194657 3.183002 2.831639 13.029735 5.416408 4.318156 5.295049 6.747603 2.951814 4.233974 7.987780 9.288649 2.199983 10.533268 11.081157 1.105315 11.346747 12.342692 10.634123 12.556666 13.073842 11.475835 12.681851 5.709065 4.817959 4.410029 5.419672 6.264108 7.031005 6.814953 3.365588 2.296828 4.531489 4.574505 8.019518 9.291646 9.441983 9.076697 0.000000 7.942122 3.169998 2.846962 12.520897 5.018507 3.812832 4.895803 6.086242 2.970531 4.251018 7.430885 8.560935 2.199528 9.888299 10.379461 1.105551 10.837735 11.723706 9.798115 12.099070 12.416898 10.622252 11.922109 5.632818 4.400265 3.453907 4.679417 5.958991 6.400905 5.880942 3.855062 2.282726 4.531480 4.950481 7.454068 8.370003 8.742179 8.852693 1.789666 0.000000 8.987638 2.508942 3.388123 13.475616 6.131596 5.179179 5.642400 7.359103 4.049437 4.617368 8.546980 9.796736 2.132837 11.011122 11.360030 1.099741 11.984585 12.631628 10.698611 13.158299 13.199897 11.372174 12.626527 6.640302 5.892101 4.956869 5.466386 6.574026 7.821091 7.198293 4.720364 3.561984 4.535339 5.232190 8.392857 9.635428 10.099737 9.827659 1.792121 1.791087 0.000000 3.233118 10.602546 8.750583 3.418098 5.846347 6.992909 6.650553 4.700007 8.242365 7.955581 3.575783 2.743209 10.057838 2.170924 3.442623 10.992973 1.095278 3.872443 4.697990 2.187670 5.303306 5.900146 6.155710 5.607533 6.801668 7.389841 7.049196 6.196234 4.482677 5.282536 8.148060 9.087267 8.678662 7.852456 4.242914 3.680244 2.412006 2.780805 11.187396 10.736677 11.966572 0.000000 4.349891 8.109426 7.133663 4.683657 4.993489 6.152824 4.769416 3.952278 7.331595 6.235425 3.105334 2.709248 8.002822 2.791526 2.194731 9.110166 4.176099 3.476150 1.095095 4.912405 3.935468 2.157128 3.444132 5.559353 6.653139 5.950583 4.415004 4.293565 4.693282 3.572644 7.802012 8.158622 6.452967 6.737345 2.550663 2.187598 3.751537 4.335717 9.759668 8.830986 9.788104 4.923183 0.000000 5.071865 12.316858 10.664489 2.077136 7.898506 9.212036 8.404063 6.876206 10.349952 9.648167 5.500082 4.725078 11.944016 3.448628 3.893536 13.035201 2.194645 3.318965 5.323651 1.096820 4.488627 6.087624 5.741455 7.585228 9.141613 9.629049 8.815603 7.699678 6.860750 7.413548 10.192927 11.281976 10.211796 9.453235 5.785435 5.523866 4.751233 4.244715 13.258302 12.883034 13.958963 2.515646 5.999325 0.000000 6.943191 12.138504 11.237198 2.587320 9.009094 10.458476 8.754699 8.099172 11.487773 9.989456 6.650383 6.027982 12.206735 4.648550 3.467452 13.519889 4.803482 2.164137 3.934319 3.927695 1.094243 3.457062 2.184563 9.068812 10.841377 10.575013 8.793414 7.839405 8.640726 8.193602 11.621198 12.478572 10.090690 10.075233 6.165147 6.226005 6.787261 6.173546 14.049090 13.446737 14.197313 5.866296 5.029358 4.578790 0.000000 6.453266 9.125203 8.696628 5.328488 7.060976 8.234758 6.416422 6.277187 9.211256 7.659204 5.390396 5.094250 9.338893 4.699692 3.455247 10.559692 5.885467 3.937338 2.163633 6.104408 3.435929 1.095519 2.189128 7.613040 8.890055 7.967945 5.951004 5.778701 7.118800 5.851698 9.716220 10.050130 7.543099 8.190527 4.572905 4.621975 6.140140 6.236478 11.327356 10.387715 11.055806 6.844386 2.481217 7.171945 4.360247 0.000000 7.518587 11.136761 10.649830 4.577033 8.839773 10.186050 8.258640 8.035402 11.141374 9.444423 6.820677 6.374303 11.389922 5.401273 3.955113 12.706635 6.140606 3.450590 3.441335 5.758436 2.165407 2.190490 1.095377 9.156764 10.766331 10.091378 8.022779 7.415006 8.788106 7.845655 11.476971 12.073174 9.327729 9.760612 6.064350 6.203615 7.344387 6.985178 13.397157 12.624660 13.232988 7.228075 4.338360 6.650504 2.529457 2.513286 0.000000 0.5662663 0.0928635 0.0842032 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= 266 266 266 266 266 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 14128 LenP2D= 43872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.31D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -996.631543656669 -996.660419958148 -0.028876301479 -996.922971332385 -0.262551374237 -996.862203344986 0.060767987399 -997.051351272603 -0.189147927617 -997.061480313940 -0.010129041337 -997.062366486825 -0.000886172884 -997.062547288707 -0.000180801882 -997.062562164437 -0.000014875730 -997.062462838853 0.000099325584 -997.062468520532 -0.000005681678 -997.062465136185 0.000003384347 -997.062471600617 -0.000006464432 -997.062471802480 -0.000000201863 -997.062471808376 -0.000000005896 -997.062471808807 -0.000000000431 -997.062471808889 -0.000000000081 -997.062471808884 0.000000000005 -997.062471809 18 9.927663378931e+02 -6.029168832059e+03 2.185316269592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. 2.11770934e-01 1.10220575e+00 -5.90487258e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008669460 0.018578644 0.009050882 -0.014440212 -0.069894545 -0.001013086 -0.005315365 0.004730735 -0.011110350 -0.009665080 -0.012142191 0.005833132 -0.001368862 0.003930841 -0.002705310 -0.000364688 0.002824796 0.002719563 -0.001240376 -0.000781068 0.001285410 0.001234289 0.001126642 0.001418140 0.009663287 0.002072220 0.006408811 0.005952852 -0.010402731 0.009452488 0.003482660 -0.002972190 -0.009311224 0.000820209 -0.002976884 -0.013174336 0.004870510 0.053106373 0.014268935 0.009427775 -0.005930114 -0.009735203 0.005460757 0.000034455 -0.002850064 0.013039762 0.000887587 -0.008586513 -0.014216038 0.008893740 0.008034354 -0.013804354 0.000809342 0.007884555 0.008049823 0.015873533 -0.005356718 0.002870976 0.011154675 -0.001451665 -0.010884518 0.017189009 0.003902207 -0.003271508 -0.016700610 0.003107688 0.009045581 -0.017107421 -0.002926128 0.000719488 -0.002673695 -0.005287261 -0.000170947 0.001722552 0.001025618 0.000557751 -0.002797637 -0.001555251 0.002069259 0.000266774 -0.001465032 0.000151365 -0.000679894 0.002229593 -0.003190372 -0.001009578 0.001967894 0.000442890 -0.003781513 -0.000287505 -0.001406648 -0.000858648 -0.003800534 -0.002631003 -0.003477263 0.001876784 0.002972436 0.009131779 -0.002920068 -0.000767095 0.001019315 -0.002466849 0.000505736 -0.002560531 -0.006439343 0.001035555 -0.000915363 0.003029374 0.001186815 -0.001762043 0.005247391 -0.010390082 0.000255167 0.006562244 0.001366707 0.004368444 0.002885368 -0.001477825 0.004883966 -0.003726296 -0.003550827 -0.001232224 0.001621169 0.001884756 0.004330556 -0.002821538 0.003282249 -0.001192365 -0.001542004 -0.000383996 -0.001055246 0.000288435 -0.001481723 0.001312256 0.000623060 0.003059761 -0.002518705 -0.001427856 -0.001801190 -0.003080943 0.001237040 0.069894545 0.009656500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.076455389694 -997.076526493701 -0.000071104007 -997.076526223184 0.000000270516 -997.076526833416 -0.000000610231 -997.076526861802 -0.000000028387 -997.076526886247 -0.000000024444 -997.076526887084 -0.000000000837 -997.076526887172 -0.000000000089 -997.076526887176 -0.000000000004 -997.076526887 9 9.920575838330e+02 -5.958491010534e+03 2.150370070145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765589 -18.716280 -14.021739 -14.004224 -9.988796 -9.963946 -9.950336 -9.944851 -9.943059 -9.938087 -9.935125 -9.922769 -9.922748 -9.922386 -9.921739 -9.920971 -9.917672 -9.915004 -9.905298 -9.903065 -9.902606 -9.895850 -9.895686 -0.934032 -0.930593 -0.872606 -0.849363 -0.784480 -0.762061 -0.745760 -0.703060 -0.695409 -0.691639 -0.683164 -0.667104 -0.643558 -0.600945 -0.582059 -0.579809 -0.572367 -0.548486 -0.531274 -0.518311 -0.489091 -0.481310 -0.480069 -0.465715 -0.454586 -0.436237 -0.423210 -0.420434 -0.413517 -0.409128 -0.403830 -0.399972 -0.392104 -0.387645 -0.382909 -0.376189 -0.374685 -0.367630 -0.363635 -0.356134 -0.348665 -0.342304 -0.335141 -0.329847 -0.321998 -0.319978 -0.315187 -0.314275 -0.313215 -0.304560 -0.293957 -0.284851 -0.283626 -0.275808 -0.268887 -0.240741 -0.229554 -0.217055 -0.210209 -0.193823 -0.187725 -0.094296 -0.060158 -0.030203 -0.011031 0.026001 0.041224 0.063846 0.073576 0.084377 0.092956 0.093677 0.097364 0.100572 0.107032 0.109894 0.112708 0.114887 0.119912 0.123294 0.127822 0.132312 0.133467 0.135732 0.141921 0.143348 0.148654 0.150842 0.155076 0.162505 0.167381 0.169566 0.172964 0.178399 0.189150 0.190314 0.194603 0.196352 0.202811 0.206726 0.216540 0.218147 0.223578 0.226554 0.231798 0.239557 0.243317 0.247541 0.257214 0.262211 0.264203 0.271822 0.274701 0.277824 0.285532 0.289400 0.297451 0.302621 0.307617 0.313283 0.317439 0.320933 0.329722 0.335663 0.338952 0.343688 0.346873 0.349996 0.351195 0.360240 0.362245 0.365846 0.372437 0.376488 0.379652 0.388572 0.390341 0.395063 0.399579 0.404217 0.412481 0.414850 0.425708 0.433908 0.440821 0.444278 0.455256 0.460826 0.465932 0.472291 0.482224 0.496322 0.502093 0.507845 0.520103 0.528779 0.534286 0.539245 0.547727 0.560913 0.575175 0.579101 0.590808 0.604374 0.610416 0.624427 0.641743 0.647180 0.660520 0.662666 0.675208 0.698215 0.710032 0.712181 0.740162 0.750346 0.760122 0.779602 0.784547 0.812191 0.817900 0.833859 0.852977 0.854362 0.862939 0.874945 0.881083 0.901489 0.918372 0.930896 0.936183 0.942646 0.955653 0.956797 0.973622 0.987049 1.009055 1.009890 1.018021 1.033351 1.043685 1.051852 1.061320 1.072178 1.095083 1.105563 1.114047 1.118070 1.136910 1.145806 1.155810 1.168409 1.169693 1.185556 1.188075 1.196347 1.204976 1.209114 1.242826 1.286800 1.299724 1.305441 1.352463 1.368974 1.429407 1.461240 1.466509 1.475637 1.491756 1.534525 1.665122 1.725193 22.307734 22.408177 22.466778 22.479056 22.531336 22.557623 22.563512 22.581519 22.609792 22.611963 22.621824 22.658708 22.662152 22.674085 22.676333 22.688461 22.699148 22.736903 22.771092 31.493610 31.540058 41.518398 41.563577 29.118322 29.118041 22.046592 22.045890 15.959339 15.960129 15.953616 15.955103 15.954635 15.958000 15.952886 15.953520 15.954248 15.955393 15.957706 15.955757 15.955159 15.954077 15.958532 15.956106 15.956996 15.955213 15.957045 2.504515 2.398499 1.806890 2.028167 1.585474 1.562125 1.458341 1.583323 1.424884 1.675271 1.635672 1.538235 1.504025 1.607542 1.535771 1.542630 1.448610 1.565236 1.435939 1.323075 1.223186 1.497442 1.273524 1.289279 1.236545 1.296399 1.207083 1.262477 1.215315 1.185560 1.316766 1.204522 1.310050 1.322166 1.239737 1.163422 1.139087 1.227936 1.348196 1.190366 1.271498 1.384494 1.367410 1.387468 1.744624 1.552346 1.198730 1.408114 1.215255 1.442516 1.722394 1.482469 1.282946 1.329570 1.546707 1.202684 2.049829 1.407980 1.884176 1.985646 2.356348 1.529580 1.458868 1.535069 2.093545 1.634342 1.526285 1.203717 1.154557 1.093026 1.401256 1.339380 1.230372 1.212475 1.490874 1.180892 1.566853 1.302081 1.611114 1.245381 1.167128 1.218623 1.296145 1.240953 1.221745 1.254660 1.254879 1.317884 1.215022 1.435854 1.446088 1.143078 1.376009 1.306421 1.501597 1.308787 1.437666 1.311898 1.245068 1.378140 1.243618 1.238215 1.241061 1.466480 1.526334 1.623567 1.469487 1.367551 1.256248 1.550530 1.579073 1.344842 1.460357 1.906613 1.862011 1.342262 1.643351 1.771971 1.640383 1.662522 1.827230 1.538140 1.606303 1.705207 1.806505 1.969595 1.657619 1.822870 1.858140 1.993984 1.589997 1.879524 1.666946 1.751302 2.049672 1.829542 1.862936 1.835001 1.812525 1.753461 2.238614 1.733367 2.063546 1.937169 2.349615 2.579300 2.002160 1.901839 2.297073 2.394818 1.981190 2.131943 2.166994 3.033151 1.954735 2.470292 2.013926 2.721854 2.122019 2.654003 1.963722 2.069703 2.117447 2.067654 2.588591 3.024794 2.359162 2.182718 2.487438 2.073754 2.320424 2.338019 2.174384 2.226233 2.243803 2.469741 2.215958 2.008053 2.237810 2.503358 2.676601 2.575899 2.782031 2.694651 2.805892 2.773931 2.713427 2.914092 2.868012 2.952072 2.670355 2.947969 2.912936 2.855723 2.929101 2.891905 2.950388 2.916403 2.985570 2.855780 2.915462 2.790977 2.783946 2.695356 2.731727 2.696649 2.715270 2.697029 2.882282 2.833007 2.812179 2.862909 2.741783 2.750065 2.667634 2.768943 2.739633 2.759831 2.790902 2.880147 2.805945 2.737045 2.987290 3.022656 2.915289 3.265908 3.448407 3.123849 3.507322 3.019443 5.104628 4.870108 57.409569 57.406110 57.410268 57.414601 57.411270 57.407560 57.402327 57.411651 57.407698 57.397274 57.388436 57.388239 57.390104 57.392839 57.397286 57.387294 57.385501 57.393669 57.379961 80.074195 80.068846 105.848109 105.846198 9.920575838330D+02 PT8086.700S 2018-03-15T01:08:45.000+01:00 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 44 45 46 47 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.446176 -0.247475 -0.095591 -0.005955 0.047179 -0.460314 -0.450366 -0.488186 -0.435533 -0.436752 -0.065077 -0.656464 0.234014 0.441965 0.232501 -0.809399 -0.394496 -0.086662 -0.381532 -0.390879 -0.315170 -0.271165 -0.217643 0.235495 0.211628 0.207489 0.222156 0.205480 0.224482 0.201995 0.219648 0.227130 0.257847 0.215990 0.232521 0.222552 0.246961 0.353069 0.242078 0.234031 0.263290 0.254068 0.242888 0.239220 0.265546 0.235981 0.237628 0.00000 -9.96395 -9.95034 -9.94485 -9.94306 -9.93809 -9.93513 -9.92277 -9.92275 -9.92239 -9.92174 -9.92097 -9.91767 -9.91500 -9.90530 -9.90306 -9.90261 -9.89585 -9.89569 -0.93403 -0.93059 -0.87261 -0.84936 -0.78448 -0.76206 -0.74576 -0.70306 -0.69541 -0.69164 -0.68316 -0.66710 -0.64356 -0.60095 -0.58206 -0.57981 -0.57237 -0.54849 -0.53127 -0.51831 -0.48909 -0.48131 -0.48007 -0.46571 -0.45459 -0.43624 -0.42321 -0.42043 -0.41352 -0.40913 -0.40383 -0.39997 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0.50785 0.52010 0.52878 0.53429 0.53924 0.54773 0.56091 0.57517 0.57910 0.59081 0.60437 0.61042 0.62443 0.64174 0.64718 0.66052 0.66267 0.67521 0.69822 0.71003 0.71218 0.74016 0.75035 0.76012 0.77960 0.78455 0.81219 0.81790 0.83386 0.85298 0.85436 0.86294 0.87494 0.88108 0.90149 0.91837 0.93090 0.93618 0.94265 0.95565 0.95680 0.97362 0.98705 1.00906 1.00989 1.01802 1.03335 1.04369 1.05185 1.06132 1.07218 1.09508 1.10556 1.11405 1.11807 1.13691 1.14581 1.15581 1.16841 1.16969 1.18556 1.18808 1.19635 1.20498 1.20911 1.24283 1.28680 1.29972 1.30544 1.35246 1.36897 1.42941 1.46124 1.46651 1.47564 1.49176 1.53453 1.66512 1.72519 22.30773 22.40818 22.46678 22.47906 22.53134 22.55762 22.56351 22.58152 22.60979 22.61196 22.62182 22.65871 22.66215 22.67408 22.67633 22.68846 22.69915 22.73690 22.77109 31.49361 31.54006 41.51840 41.56358 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 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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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13236 0.85945 0.94327 0.92810 1.13679 1.19630 1.10204 0.37592 0.44944 0.34009 1.13252 0.85922 0.97062 0.86349 1.26005 1.03445 1.08314 0.44968 0.25911 0.38556 1.15921 0.83112 0.82304 0.67276 1.00247 0.97219 1.10295 0.14979 0.06856 0.30822 1.15980 0.83024 0.89164 0.76227 1.06829 0.92941 0.91248 0.27944 -0.09456 0.27672 1.17432 0.81411 0.72052 0.56909 0.84970 0.87899 0.88915 -0.01811 0.03243 0.06241 1.17429 0.81417 0.72233 0.63932 0.85706 0.91916 0.88296 0.05217 0.22390 0.14869 1.17428 0.81420 0.72293 0.63716 0.88240 0.87731 0.90493 0.11835 0.12726 0.18999 1.17429 0.81409 0.72413 0.64817 0.85898 0.92191 0.88417 0.04685 0.24027 0.15942 1.17430 0.81420 0.72901 0.66159 0.92938 0.79246 0.91742 0.12874 0.08031 0.19176 1.17429 0.81420 0.72879 0.65414 0.80066 0.97225 0.86988 0.04564 0.22284 0.13269 1.17448 0.81400 0.74068 0.57540 0.89238 0.84916 0.78523 0.06700 0.10765 0.06606 1.17424 0.81408 0.71914 0.70643 0.85898 0.93883 0.88972 0.06645 0.28686 0.15800 1.17458 0.81425 0.79317 0.23207 0.84791 0.83648 0.78540 0.10380 0.04810 0.13460 1.17442 0.81385 0.75556 0.40652 0.86940 0.91870 0.78177 -0.07079 -0.17797 0.12216 1.17433 0.81375 0.75028 0.48397 0.87603 0.91829 0.81609 -0.08807 -0.07632 0.09462 1.17420 0.81430 0.72604 0.71379 0.88899 0.94050 0.90433 0.19602 0.25169 0.18551 1.17437 0.81401 0.74961 0.56226 0.87552 0.93899 0.80894 0.08524 0.17324 0.19510 1.17439 0.81380 0.76251 0.41571 0.86836 0.90041 0.80720 0.14689 -0.01382 0.19919 1.17436 0.81398 0.75080 0.56352 0.89252 0.91471 0.81131 0.20142 0.03190 0.22882 1.17443 0.81413 0.76907 0.50257 0.87312 0.90932 0.79821 0.18606 0.14140 0.21061 1.17441 0.81399 0.75646 0.55028 0.89487 0.91071 0.80046 0.17723 0.02983 0.20149 1.17441 0.81409 0.75437 0.54295 0.87017 0.93716 0.79604 0.06949 0.11681 0.18755 1.17442 0.81413 0.75588 0.54289 0.86876 0.94175 0.79209 0.05918 0.10850 0.16598 0.51295 0.23600 0.51302 0.28139 0.51232 0.28583 0.51212 0.28328 0.51475 0.27018 0.51163 0.27603 0.51236 0.28215 0.51261 0.27119 0.51806 0.24970 0.50645 0.22728 0.51304 0.27630 0.51884 0.25257 0.51129 0.26650 0.51037 0.25547 0.48541 0.15978 0.50692 0.25897 0.50703 0.26298 0.50585 0.22769 0.51355 0.23537 0.51756 0.24790 0.51633 0.24322 0.51144 0.22493 0.51550 0.25326 0.51506 0.24994 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 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.463759 -0.297820 -0.090308 -0.015724 0.027398 -0.434042 -0.448799 -0.472294 -0.419168 -0.415393 -0.072036 -0.612723 0.229648 0.406394 0.237017 -0.795378 -0.377287 -0.074637 -0.383350 -0.378924 -0.309746 -0.263054 -0.223599 0.251047 0.205586 0.201850 0.204596 0.215063 0.212335 0.205490 0.216198 0.232247 0.266266 0.210664 0.228589 0.222211 0.234159 0.354806 0.234109 0.229987 0.266461 0.251074 0.234533 0.240444 0.263636 0.231235 0.234999 0.00000 -1.83315090e-01 1.11291553e+00 -1.14492231e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4659 2.8287 -2.9101 4.0850 -160.1728 -137.0437 -137.3430 25.9286 -8.1600 2.1525 -15.3196 7.8095 7.5102 25.9286 -8.1600 2.1525 18.7224 2.0176 16.6644 -121.8844 112.1260 -58.9263 1.8177 0.6023 -4.4872 19.4341 -14713.5907 -1968.0187 -636.6435 1012.5901 -215.0985 237.0357 81.8202 156.0527 61.4086 -2776.6418 -2526.1027 -451.3394 105.4695 -33.8862 9.5810 0 -997.0765269 9.312E-9 1.157E-5 -11.3897535,5.8061403,5.5836133,19.2772926,-6.066743,1.6003616 C01 [X(C19H24N2O2)] -0.1833151 1.1129155 -1.1449223 @ 0.000017999 -0.000050049 -0.000032595 0.000000261 -0.000024448 0.000010818 -0.000021567 0.000008128 -0.000023646 0.000008099 -0.000003204 -0.000001167 -0.000009423 -0.000011565 -0.000016496 -0.000008626 0.000001328 0.000000276 0.000014729 0.000010015 -0.000004335 0.000008875 -0.000007085 -0.000010716 0.000017079 -0.000007663 0.000007080 -0.000010851 -0.000029475 0.000004808 -0.000009592 0.000059267 0.000037013 0.000005182 -0.000013128 0.000008775 0.000020750 0.000012519 -0.000002564 0.000005370 0.000003077 -0.000001449 -0.000005801 0.000005548 -0.000000773 -0.000014783 -0.000013574 -0.000024561 0.000003612 0.000003861 0.000013857 -0.000006219 0.000015336 0.000011344 -0.000002581 -0.000009257 -0.000005431 -0.000002476 0.000001949 0.000010695 -0.000000170 -0.000005200 -0.000004448 0.000007329 0.000012109 -0.000008127 -0.000010984 0.000008527 0.000006388 0.000002099 0.000004655 0.000007167 0.000006532 -0.000000119 0.000001106 -0.000001578 -0.000000903 0.000002357 -0.000007071 -0.000000129 -0.000008995 0.000003066 -0.000010716 -0.000002997 -0.000007295 0.000007875 0.000011406 -0.000000570 0.000011192 0.000004172 0.000005011 -0.000003208 0.000000654 0.000005017 -0.000002038 -0.000002911 -0.000005735 0.000003884 -0.000005505 0.000006915 -0.000011797 0.000005253 -0.000005128 -0.000009788 0.000005622 0.000004156 0.000004428 0.000008616 -0.000005740 0.000008285 0.000000342 -0.000001414 0.000009129 0.000001418 0.000002224 -0.000003775 0.000001001 0.000000365 0.000006802 -0.000002388 -0.000004049 -0.000004830 -0.000009946 0.000001457 0.000005786 0.000007740 -0.000001786 0.000007137 0.000000464 0.000003883 0.000002809 0.000008266 -0.000000841 0.000004708 0.000001824 -0.000005838 0.000001655 -0.000002807 0.000000111 0.000001944 -0.000006605 288.2154999999998 AuxInfo=1/0/N:16,22,23,19,21,17,6,7,20,9,10,8,12,13,5,14,11,15,18,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,20.2,22.1/rA:47OO1NN2CCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s3s7;s1s8;s11;s2s3;s12;s14;s13;s14;s4s15;s15;s4s17;s18;s19;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s16;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000272132 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:16,22,23,19,21,17,6,7,20,9,10,8,12,13,5,14,11,15,18,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,20.2,22.1/rA:47OO1NN2CCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s3s7;s1s8;s11;s2s3;s12;s14;s13;s14;s4s15;s15;s4s17;s18;s19;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s16;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28060.inp" -scrdir="/scratch/" chk=000272132-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 000272132 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 16 16 14 14 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 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000037 0.073462 0.025190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.294705e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.9868105945 278 648 278 84 84 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:16,22,23,19,21,17,6,7,20,9,10,8,12,13,5,14,11,15,18,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,20.2,22.1/rA:47OO1NN2CCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s3s7;s1s8;s11;s2s3;s12;s14;s13;s14;s4s15;s15;s4s17;s18;s19;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s16;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.529417 0.000000 5.660953 2.327636 0.000000 5.169912 11.639181 10.292244 0.000000 2.927834 4.972993 2.945254 7.696162 0.000000 4.294220 4.658324 2.489373 9.110369 1.550104 0.000000 3.654110 3.960100 2.494329 7.857422 1.550442 2.531499 0.000000 2.408005 6.244918 4.373499 6.669905 1.547446 2.541365 2.582224 0.000000 5.295848 3.708227 1.475536 10.236991 2.565059 1.547309 2.949086 3.926952 0.000000 4.797004 2.801077 1.479690 9.158196 2.559486 2.942081 1.544545 3.948161 2.483345 0.000000 1.473863 7.096684 5.394398 5.179398 2.592927 3.939116 3.155290 1.536532 5.154891 4.590657 0.000000 2.498120 8.448981 6.793549 4.408395 3.966452 5.094869 4.585552 2.559394 6.467223 6.077485 1.559719 0.000000 6.994781 1.273125 1.393003 11.450189 4.249163 3.643940 3.595163 5.579437 2.554902 2.485215 6.617824 7.965665 0.000000 3.024098 9.446412 7.911276 2.893413 5.148668 6.433980 5.550326 3.913379 7.707044 6.996571 2.556888 1.516317 9.086460 0.000000 4.003014 9.596799 8.360423 2.500779 5.852616 7.204225 5.889907 4.741898 8.394635 7.316379 3.368571 2.593674 9.421660 1.447222 0.000000 8.027316 2.442139 2.502534 12.651641 5.159530 4.136596 4.839991 6.411491 2.972155 3.876454 7.640998 8.900378 1.531347 10.142612 10.584475 0.000000 3.339135 10.454102 8.774385 2.451032 5.934678 7.204612 6.502811 4.775831 8.441269 7.858444 3.442797 2.532145 10.029869 1.402768 2.437233 11.063739 0.000000 4.963099 10.751291 9.576246 1.392835 7.112492 8.524451 7.090937 6.084294 9.652091 8.434488 4.629173 3.898941 10.643907 2.485765 1.452355 11.868414 2.778708 0.000000 4.572303 8.897238 7.932008 3.777812 5.726718 7.003109 5.487651 4.704665 8.147535 6.910859 3.578789 3.049949 8.841191 2.540151 1.434490 10.017056 3.781509 2.478840 0.000000 4.458491 11.479201 9.911233 1.345502 7.164129 8.509993 7.575072 6.096536 9.676395 8.877641 4.670700 3.850705 11.150052 2.459138 2.796748 12.265209 1.431027 2.335900 4.227497 0.000000 6.140075 11.191109 10.277324 2.412866 8.046314 9.468221 7.788519 7.109605 10.524675 9.070311 5.702533 5.084869 11.234952 3.797876 2.492532 12.522003 4.210002 1.431388 2.840527 3.631827 0.000000 5.806391 9.434797 8.766386 4.233342 6.843240 8.118198 6.363157 5.959939 9.159243 7.675044 4.872442 4.447181 9.550360 3.808257 2.463313 10.788243 4.898303 2.841872 1.397529 5.028054 2.449536 0.000000 6.495677 10.593263 9.917821 3.699824 7.933161 9.293580 7.475422 7.060422 10.308163 8.734463 5.804041 5.304501 10.743036 4.305899 2.859823 12.034226 5.074056 2.455968 2.455514 4.790762 1.396407 1.430500 0.000000 2.517072 5.450493 3.329493 7.587843 1.109334 2.175345 2.167514 2.157060 2.826717 2.815500 2.782794 4.222483 4.716179 5.236344 6.043143 5.637957 5.793708 7.175098 6.138596 6.962617 8.180594 7.274954 8.226047 0.000000 4.383862 5.656635 3.435833 9.270852 2.193364 1.108115 3.498770 2.786931 2.177076 3.938999 4.196269 5.178299 4.557817 6.558157 7.508169 4.815875 7.174574 8.814501 7.471256 8.528847 9.872900 8.682895 9.817968 2.496157 0.000000 4.907986 4.591036 2.788890 9.375748 2.185759 1.109535 2.823195 2.758424 2.177233 3.365492 4.233029 5.203577 3.639827 6.611526 7.281045 4.004747 7.526866 8.669259 6.905181 8.853111 9.539425 7.967314 9.236335 3.092044 1.787689 0.000000 4.328342 3.841394 2.797098 8.092907 2.189547 2.829302 1.109349 2.800687 3.377022 2.175747 3.473887 4.678673 3.591426 5.705791 5.905798 4.766443 6.820398 7.180719 5.266498 7.907407 7.774822 6.057598 7.292144 3.088510 3.850177 2.669102 0.000000 3.245907 4.642572 3.432883 7.041735 2.198080 3.500089 1.106389 2.863196 3.940698 2.164372 2.852422 4.298693 4.481085 4.996079 5.191376 5.826667 5.924640 6.276239 4.840965 6.860564 6.915824 5.644889 6.645087 2.485053 4.353184 3.847755 1.787528 0.000000 2.650932 6.986904 4.943188 6.953901 2.178286 2.714934 3.527385 1.109164 4.178427 4.732144 2.153553 2.749445 6.174541 4.163711 5.232848 6.814689 4.798279 6.537120 5.395256 6.195483 7.686576 6.725785 7.768954 2.511130 2.496675 3.007355 3.795347 3.877469 0.000000 3.373704 6.158949 4.535899 6.994168 2.185403 2.809957 2.821156 1.110045 4.230961 4.233749 2.162162 2.770007 5.558115 4.179502 4.815305 6.327769 5.241534 6.240844 4.500431 6.548469 7.147948 5.686363 6.919819 3.081241 3.184030 2.567571 2.583510 3.214721 1.786081 0.000000 5.153403 4.306002 2.116436 10.240320 2.847585 2.180373 3.368309 4.263597 1.111841 2.772421 5.325551 6.699208 3.233265 7.844356 8.609998 3.671320 8.420958 9.782711 8.520720 9.609636 10.712900 9.565249 10.618033 2.657390 2.478251 3.090708 4.064390 4.172464 4.411409 4.808863 0.000000 6.266315 3.938311 2.121508 11.208924 3.519213 2.189381 3.941569 4.724669 1.100764 3.425953 6.069420 7.281762 2.670787 8.597167 9.316992 2.468336 9.337402 10.614350 9.031751 10.616154 11.495385 10.047971 11.244721 3.836251 2.526852 2.487631 4.187409 4.979805 4.838831 4.897852 1.783980 0.000000 5.575610 2.275265 2.089357 9.532321 3.525663 3.925000 2.205480 4.774038 3.401139 1.101930 5.273464 6.717076 2.501212 7.529406 7.652925 4.027788 8.466699 8.713000 7.097390 9.395787 9.187508 7.679237 8.724202 3.841388 4.969509 4.159617 2.491504 2.551248 5.657129 4.915854 3.750365 4.204045 0.000000 4.622527 3.510301 2.117264 9.116380 2.849138 3.366465 2.182818 4.291158 2.773723 1.110931 4.762642 6.313550 3.171171 7.121409 7.517597 4.463065 7.816637 8.531115 7.294454 8.773719 9.223112 8.089498 9.027139 2.652856 4.177889 4.058182 3.091997 2.468344 4.969296 4.817477 2.599230 3.767242 1.794687 0.000000 2.121345 6.689572 5.282289 5.092012 2.860914 4.306246 2.829396 2.185564 5.351766 4.273446 1.111671 2.184888 6.404110 2.780665 3.096760 7.575241 3.847767 4.327971 3.001777 4.862603 5.188497 4.138160 5.114526 3.150603 4.804259 4.516087 3.049146 2.245368 3.084820 2.516662 5.587462 6.319822 4.754317 4.519463 0.000000 3.435411 8.357033 6.862907 4.949416 4.221850 5.187704 4.702856 2.756647 6.611562 6.241500 2.179495 1.106079 7.914832 2.176967 2.804779 8.797105 3.375067 4.211884 2.802034 4.585866 5.211964 4.143942 5.188519 4.730141 5.351118 5.057912 4.531998 4.532816 3.043061 2.504072 7.015385 7.346080 6.799444 6.658283 2.533002 0.000000 2.708419 8.965111 7.123136 4.881335 4.209613 5.138614 5.138555 2.766050 6.570153 6.565924 2.165863 1.105580 8.344350 2.155831 3.468942 9.145332 2.640602 4.628664 4.083762 4.060724 5.914792 5.475077 6.262993 4.363846 4.982826 5.303949 5.304853 4.997660 2.492685 3.095909 6.736266 7.304311 7.326469 6.739823 3.080456 1.781773 0.000000 0.992247 8.226622 6.478201 4.336984 3.845728 5.262694 4.359438 3.282722 6.214982 5.482046 2.025982 2.658436 7.788765 2.639665 3.526813 8.895535 2.730008 4.262074 4.314198 3.653021 5.456410 5.472213 5.965493 3.414469 5.375666 5.851831 5.008952 3.745762 3.550329 4.141860 6.034408 7.212065 6.156906 5.247002 2.397601 3.679955 2.971573 0.000000 8.194657 3.183002 2.831638 13.029735 5.416408 4.318156 5.295049 6.747602 2.951814 4.233974 7.987780 9.288649 2.199983 10.533268 11.081156 1.105315 11.346747 12.342692 10.634123 12.556666 13.073842 11.475835 12.681851 5.709065 4.817959 4.410029 5.419672 6.264108 7.031004 6.814953 3.365588 2.296828 4.531489 4.574505 8.019518 9.291646 9.441983 9.076698 0.000000 7.942122 3.169998 2.846963 12.520898 5.018507 3.812832 4.895804 6.086242 2.970531 4.251018 7.430885 8.560936 2.199529 9.888299 10.379461 1.105551 10.837735 11.723707 9.798115 12.099071 12.416899 10.622253 11.922110 5.632819 4.400265 3.453907 4.679418 5.958992 6.400905 5.880943 3.855062 2.282726 4.531480 4.950481 7.454069 8.370003 8.742179 8.852694 1.789666 0.000000 8.987638 2.508941 3.388123 13.475616 6.131596 5.179179 5.642399 7.359102 4.049437 4.617367 8.546980 9.796736 2.132836 11.011122 11.360029 1.099741 11.984585 12.631627 10.698611 13.158299 13.199896 11.372174 12.626527 6.640301 5.892100 4.956869 5.466386 6.574026 7.821091 7.198292 4.720364 3.561984 4.535339 5.232189 8.392856 9.635427 10.099737 9.827659 1.792121 1.791087 0.000000 3.233118 10.602547 8.750583 3.418098 5.846347 6.992909 6.650553 4.700007 8.242365 7.955581 3.575782 2.743209 10.057838 2.170924 3.442623 10.992974 1.095278 3.872443 4.697990 2.187670 5.303306 5.900145 6.155711 5.607533 6.801668 7.389841 7.049196 6.196234 4.482677 5.282536 8.148060 9.087267 8.678661 7.852457 4.242915 3.680244 2.412005 2.780805 11.187396 10.736677 11.966572 0.000000 4.349891 8.109427 7.133663 4.683657 4.993489 6.152824 4.769417 3.952278 7.331594 6.235425 3.105333 2.709248 8.002822 2.791526 2.194731 9.110166 4.176100 3.476150 1.095094 4.912405 3.935468 2.157128 3.444132 5.559354 6.653139 5.950583 4.415004 4.293566 4.693282 3.572644 7.802012 8.158621 6.452967 6.737346 2.550663 2.187597 3.751537 4.335717 9.759668 8.830987 9.788104 4.923182 0.000000 5.071865 12.316858 10.664489 2.077136 7.898505 9.212036 8.404063 6.876206 10.349951 9.648167 5.500081 4.725077 11.944015 3.448628 3.893536 13.035201 2.194644 3.318965 5.323651 1.096820 4.488626 6.087623 5.741455 7.585228 9.141613 9.629048 8.815603 7.699678 6.860749 7.413549 10.192927 11.281976 10.211795 9.453234 5.785435 5.523865 4.751233 4.244715 13.258302 12.883034 13.958963 2.515646 5.999324 0.000000 6.943191 12.138504 11.237198 2.587320 9.009094 10.458476 8.754699 8.099173 11.487773 9.989456 6.650383 6.027982 12.206735 4.648551 3.467453 13.519890 4.803483 2.164138 3.934319 3.927695 1.094243 3.457062 2.184563 9.068813 10.841378 10.575013 8.793414 7.839406 8.640726 8.193602 11.621198 12.478571 10.090690 10.075233 6.165147 6.226005 6.787261 6.173546 14.049090 13.446738 14.197313 5.866296 5.029358 4.578790 0.000000 6.453266 9.125204 8.696628 5.328489 7.060976 8.234758 6.416423 6.277187 9.211255 7.659204 5.390397 5.094250 9.338893 4.699692 3.455246 10.559693 5.885467 3.937339 2.163633 6.104407 3.435929 1.095519 2.189127 7.613041 8.890055 7.967945 5.951004 5.778702 7.118799 5.851698 9.716220 10.050130 7.543099 8.190527 4.572905 4.621974 6.140140 6.236478 11.327356 10.387716 11.055806 6.844386 2.481217 7.171945 4.360247 0.000000 7.518587 11.136761 10.649830 4.577033 8.839772 10.186050 8.258640 8.035402 11.141373 9.444423 6.820677 6.374303 11.389921 5.401273 3.955113 12.706636 6.140606 3.450590 3.441335 5.758435 2.165407 2.190489 1.095377 9.156764 10.766331 10.091377 8.022779 7.415006 8.788105 7.845655 11.476971 12.073173 9.327729 9.760612 6.064350 6.203614 7.344386 6.985178 13.397156 12.624660 13.232988 7.228075 4.338359 6.650503 2.529456 2.513286 0.000000 C19H24N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:16,22,23,19,21,17,6,7,20,9,10,8,12,13,5,14,11,15,18,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,20.2,22.1/rA:47OO1NN2CCCCCCCCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s3s7;s1s8;s11;s2s3;s12;s14;s13;s14;s4s15;s15;s4s17;s18;s19;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s1;s16;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5662663 0.0928635 0.0842032 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= 17391 NPrTT= 88126 LenC2= 14128 LenP2D= 43872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.31D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -996.654076030890 -996.094480128542 0.559595902348 -996.722804350884 -0.628324222342 -996.954300642629 -0.231496291745 -996.992671670445 -0.038371027816 -997.073239349936 -0.080567679491 -997.075758981162 -0.002519631226 -997.076231265824 -0.000472284662 -997.076322962061 -0.000091696237 -997.076335386566 -0.000012424505 -997.076483943059 -0.000148556494 -997.076482395795 0.000001547264 -997.076485307285 -0.000002911490 -997.076490112139 -0.000004804853 -997.076490679732 -0.000000567593 -997.076490705268 -0.000000025537 -997.076490706165 -0.000000000897 -997.076490706246 -0.000000000080 -997.076490706255 -0.000000000009 -997.076490706 19 9.920576928020e+02 -5.958491086319e+03 2.150370092217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 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= 690000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 5.77D+02 1.42D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.50D+02 2.75D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 5.12D-01 5.91D-02. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.34D-04 1.44D-03. 83 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.83D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 3.57D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.56D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.43D-14 Solved reduced A of dimension 655 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.214 -2.117 253.814 31.952 8.353 152.744 407.338 5.182 542.254 87.507 34.718 282.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6861.300S 2018-03-15T01:37:40.000+01:00 -18.76560 -18.71627 -14.02171 -14.00423 -9.98878 -9.96395 -9.95035 -9.94485 -9.94306 -9.93808 -9.93513 -9.92277 -9.92275 -9.92239 -9.92173 -9.92097 -9.91767 -9.91501 -9.90529 -9.90306 -9.90260 -9.89585 -9.89568 -0.93404 -0.93059 -0.87261 -0.84935 -0.78448 -0.76206 -0.74576 -0.70306 -0.69541 -0.69164 -0.68317 -0.66710 -0.64356 -0.60094 -0.58206 -0.57981 -0.57236 -0.54848 -0.53128 -0.51831 -0.48909 -0.48131 -0.48007 -0.46572 -0.45459 -0.43623 -0.42321 -0.42043 -0.41352 -0.40912 -0.40383 -0.39997 -0.39211 -0.38765 -0.38291 -0.37619 -0.37468 -0.36763 -0.36364 -0.35613 -0.34867 -0.34231 -0.33514 -0.32985 -0.32200 -0.31998 -0.31519 -0.31428 -0.31321 -0.30456 -0.29396 -0.28485 -0.28363 -0.27581 -0.26889 -0.24074 -0.22956 -0.21706 -0.21021 -0.19381 -0.18772 -0.09430 -0.06016 -0.03021 -0.01103 0.02600 0.04122 0.06384 0.07358 0.08438 0.09296 0.09368 0.09736 0.10058 0.10702 0.10990 0.11271 0.11489 0.11991 0.12329 0.12783 0.13232 0.13347 0.13573 0.14191 0.14335 0.14865 0.15084 0.15508 0.16251 0.16738 0.16957 0.17297 0.17840 0.18915 0.19031 0.19459 0.19636 0.20282 0.20672 0.21654 0.21815 0.22357 0.22655 0.23180 0.23955 0.24332 0.24753 0.25721 0.26217 0.26418 0.27184 0.27468 0.27782 0.28554 0.28937 0.29745 0.30262 0.30762 0.31330 0.31744 0.32092 0.32972 0.33568 0.33894 0.34369 0.34687 0.35000 0.35118 0.36024 0.36224 0.36584 0.37243 0.37648 0.37964 0.38856 0.39034 0.39506 0.39956 0.40421 0.41249 0.41484 0.42572 0.43390 0.44082 0.44428 0.45526 0.46084 0.46594 0.47229 0.48223 0.49633 0.50211 0.50785 0.52010 0.52878 0.53426 0.53924 0.54773 0.56089 0.57520 0.57912 0.59080 0.60436 0.61042 0.62443 0.64175 0.64717 0.66051 0.66265 0.67521 0.69822 0.71003 0.71219 0.74016 0.75035 0.76014 0.77962 0.78455 0.81218 0.81790 0.83385 0.85298 0.85436 0.86295 0.87494 0.88108 0.90149 0.91837 0.93089 0.93618 0.94265 0.95562 0.95678 0.97362 0.98704 1.00904 1.00987 1.01801 1.03335 1.04368 1.05185 1.06132 1.07218 1.09506 1.10556 1.11404 1.11808 1.13688 1.14580 1.15581 1.16840 1.16968 1.18556 1.18806 1.19635 1.20498 1.20912 1.24281 1.28680 1.29969 1.30543 1.35245 1.36897 1.42941 1.46124 1.46651 1.47563 1.49175 1.53453 1.66513 1.72518 22.30773 22.40819 22.46677 22.47906 22.53133 22.55762 22.56351 22.58152 22.60979 22.61197 22.62183 22.65871 22.66215 22.67408 22.67633 22.68846 22.69915 22.73690 22.77109 31.49364 31.54005 41.51839 41.56359 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 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.463759 -0.297860 -0.090380 -0.015659 0.027234 -0.433962 -0.448572 -0.472175 -0.419012 -0.415459 -0.072130 -0.612823 0.229784 0.406362 0.237034 -0.795412 -0.377248 -0.074750 -0.383366 -0.378887 -0.309745 -0.263056 -0.223574 0.251052 0.205566 0.201797 0.204530 0.215044 0.212306 0.205475 0.216153 0.232199 0.266281 0.210657 0.228642 0.222234 0.234198 0.354827 0.234104 0.229974 0.266459 0.251064 0.234541 0.240442 0.263637 0.231240 0.234992 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 O O N N C C C C C C C C C C C C C C C C C C C -0.108932 -0.297860 -0.090380 -0.015659 0.278286 -0.026599 -0.028998 -0.054394 0.029340 0.061479 0.156512 -0.156391 0.229784 0.406362 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