Gaussian 09 GINC-KIMIK2025 CBGUSER 000194095 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:15,14,17,19,21,13,10,11,16,8,7,18,6,22,12,20,9,5,4,2,3,1/CRV:4.3,5.3,9.3,12.3,14.3,16.3/rA:46OOOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s2s9s11;s8s10;s7;s5;s8;s14;s16s17;s16;s3s18;s19;s4s20s21;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s1;s2;s19;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29661.inp" -scrdir="/scratch/" chk=000194095.chk nprocshared=4 mem=7GB #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 000194095 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 16 16 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 21 21 9 41 12 42 20 45 22 46 6 9 10 15 7 11 23 8 14 24 13 16 25 12 26 13 27 28 12 29 30 31 32 33 17 34 35 36 37 38 18 19 18 39 40 20 21 43 22 22 44 1.4304 0.9803 1.4279 0.9763 1.3754 0.9986 1.3827 0.9867 1.5666 1.5595 1.5373 1.5328 1.5326 1.5368 1.1208 1.5585 1.5352 1.1165 1.5458 1.5152 1.123 1.5646 1.1075 1.5391 1.1049 1.1071 1.5456 1.1035 1.1016 1.1102 1.1088 1.1074 1.5311 1.1058 1.1064 1.0945 1.0944 1.1007 1.4116 1.4029 1.501 1.1129 1.1127 1.4065 1.3984 1.0909 1.4126 1.3929 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 9 12 20 22 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 14 7 7 7 13 13 16 1 1 1 5 5 12 5 5 5 13 13 27 6 6 6 12 12 29 2 2 2 9 9 11 8 8 8 10 10 32 7 7 7 17 17 34 5 5 5 36 36 37 8 8 18 14 14 14 18 18 39 16 16 17 16 16 21 3 3 18 19 19 22 4 4 20 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 41 42 45 46 9 10 15 10 15 15 7 11 23 11 23 23 8 14 24 14 24 24 13 16 25 16 25 25 5 12 26 12 26 26 13 27 28 27 28 28 12 29 30 29 30 30 9 11 31 11 31 31 10 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 18 19 19 18 39 40 39 40 40 17 20 20 21 43 43 18 22 22 22 44 44 20 21 21 109.7136 111.5622 110.3347 111.3212 100.2837 107.6693 114.0782 115.3197 108.904 110.3736 110.1159 104.1424 108.2609 119.6275 107.2399 106.9959 107.2326 112.7731 109.8373 109.284 109.118 108.5394 110.8706 111.0287 107.9457 112.736 107.7737 106.2088 108.4727 110.6349 108.6225 104.6994 112.932 111.4179 110.2387 110.7542 110.0012 110.1789 109.8176 105.759 104.4148 111.6155 112.5762 110.9602 111.5084 105.8981 110.2136 112.1775 102.6517 106.879 111.6408 113.3351 113.2053 109.2878 109.6789 109.495 108.9818 105.9343 109.8482 110.4863 110.555 109.7857 110.186 105.9144 112.2253 112.0758 110.0015 107.9123 107.9318 106.4401 120.0813 120.1051 119.7383 113.4957 110.2345 110.1942 108.3691 109.398 104.7691 123.6933 118.5587 117.7428 121.8475 119.7091 118.4433 117.3591 121.9243 120.7164 118.4783 120.4997 121.022 114.705 124.6396 120.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 41 41 41 42 42 42 45 45 46 46 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 14 14 14 24 24 24 6 6 6 8 8 8 24 24 24 7 7 7 16 16 16 25 25 25 7 7 13 13 25 25 1 1 1 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 34 34 34 35 35 35 8 8 19 19 8 8 18 18 14 14 39 39 40 40 16 16 17 17 16 16 43 43 3 3 18 18 19 19 44 44 1 1 1 2 2 2 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 12 12 12 20 20 22 22 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 12 26 9 11 31 18 22 20 21 7 11 23 7 11 23 7 11 23 1 12 26 1 12 26 1 12 26 13 27 28 13 27 28 13 27 28 36 37 38 36 37 38 36 37 38 8 14 24 8 14 24 8 14 24 12 29 30 12 29 30 12 29 30 13 16 25 13 16 25 13 16 25 17 34 35 17 34 35 17 34 35 10 32 33 10 32 33 10 32 33 18 19 18 19 18 19 2 11 31 2 11 31 2 11 31 8 32 33 8 32 33 8 32 33 2 9 31 2 9 31 2 9 31 18 39 40 18 39 40 18 39 40 17 20 17 20 21 43 21 43 16 20 16 20 16 20 3 22 3 22 22 44 22 44 4 21 4 21 4 20 4 20 -177.7379 67.9521 -54.6398 -70.0505 48.9107 170.9094 -179.3929 0.4414 179.9883 -0.1936 173.8858 44.4497 -69.1639 -65.1858 165.3781 51.7646 57.6714 -71.7647 174.6218 -155.0007 -36.8517 84.5414 89.7156 -152.1355 -30.7423 -34.9731 83.1758 -155.431 57.9425 -64.2579 179.1897 168.9189 46.7185 -69.8339 -67.1611 170.6385 54.0861 -70.41 51.2075 169.4127 178.5073 -59.8751 58.3301 50.9616 172.5791 -69.2156 63.9896 -175.6644 -54.4635 -175.5036 -55.1576 66.0434 -53.5949 66.7511 -172.048 -34.6711 85.2715 -155.7915 -158.1283 -38.1856 80.7513 79.8426 -160.2147 -41.2778 -57.106 176.7573 60.7263 -179.6461 54.2171 -61.8139 61.8121 -64.3247 179.6443 176.1377 54.8696 -62.0482 -64.7002 174.0317 57.1138 54.2016 -67.0665 176.0157 53.5058 -68.8192 175.4554 178.6867 56.3617 -59.3637 -64.4312 173.2438 57.5184 -23.9125 159.2514 -149.0074 34.1565 93.1858 -83.6504 -104.4925 133.3614 8.9096 138.8396 16.6935 -107.7583 16.4545 -105.6916 129.8566 -54.0622 68.1473 -176.4009 68.4768 -169.3136 -53.8619 -175.4188 -53.2093 62.2424 -109.8827 11.0218 134.431 129.7353 -109.3602 14.049 11.944 132.8485 -103.7423 43.0035 -78.764 166.0809 164.6911 42.9236 -72.2314 -79.0305 159.202 44.047 3.1773 -177.6762 -179.9749 -0.8284 177.7477 -2.0971 0.9007 -178.9441 -12.7494 168.0976 110.0522 -69.1008 -136.2632 44.5838 -179.8408 0.3228 -0.6431 179.5205 -0.4268 179.6878 179.4198 -0.4655 0.1403 -179.6857 179.9692 0.1431 -179.9053 -0.0973 -0.0206 179.7874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 14301 LenP2D= 45810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.70D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00282 0.00488 0.00575 0.00591 0.00790 0.00906 0.01078 0.01236 0.01286 0.01499 0.01554 0.01704 0.01920 0.01967 0.02002 0.02016 0.02043 0.02081 0.02111 0.02149 0.02360 0.02474 0.03041 0.03357 0.03639 0.03704 0.03850 0.04045 0.04279 0.04499 0.04561 0.04756 0.04833 0.04970 0.05073 0.05132 0.05269 0.05305 0.05357 0.05527 0.05636 0.05657 0.05751 0.05855 0.05885 0.06151 0.06467 0.06975 0.07438 0.07726 0.07985 0.08115 0.08269 0.08379 0.08734 0.09592 0.10437 0.11273 0.11596 0.12883 0.13802 0.14629 0.15172 0.15407 0.15955 0.15994 0.16000 0.16004 0.16027 0.16033 0.16053 0.16263 0.16953 0.18467 0.19112 0.19553 0.20864 0.21178 0.22542 0.24345 0.24471 0.24738 0.25023 0.25096 0.25268 0.25470 0.26913 0.27376 0.27735 0.28109 0.28185 0.28583 0.29024 0.29072 0.29209 0.31002 0.31272 0.31525 0.31792 0.31964 0.32297 0.32308 0.32615 0.32753 0.32837 0.32902 0.32938 0.32994 0.33060 0.33188 0.33436 0.33601 0.33759 0.34333 0.34574 0.34796 0.35331 0.38599 0.39919 0.40595 0.41083 0.43654 0.44718 0.45994 0.46330 0.47190 0.48081 0.49457 0.50157 0.51292 0.52024 RFO step: Lambda=-7.41885039D-08. 1 2 0.00075380 0.00000046 0.00000111 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 2.75924 1.87252 2.78598 1.87423 2.65532 1.87803 2.68110 1.86392 2.95955 2.92613 2.92065 2.93396 2.90440 2.93700 2.10938 2.95207 2.91548 2.09978 2.94337 2.90751 2.10899 2.94543 2.11332 2.93660 2.09926 2.09143 2.95862 2.08952 2.08881 2.08429 2.09274 2.09077 2.91207 2.09141 2.09745 2.08417 2.08792 2.08491 2.69969 2.68003 2.87684 2.09719 2.08972 2.66972 2.67109 2.06614 2.67392 2.65315 2.07332 1.88824 1.89638 1.89023 1.95056 1.72531 1.88827 1.98522 2.02004 1.90980 1.92914 1.95941 1.82218 1.84958 2.09452 1.85436 1.86896 1.89121 1.98248 1.90240 1.90363 1.90108 1.88179 1.95697 1.94587 1.83941 1.98589 1.85683 1.86798 1.96838 1.98218 1.91213 1.81961 1.89468 1.88206 1.94653 1.90110 1.93004 1.90427 1.91529 1.86456 1.82097 1.94295 1.97125 1.93027 1.93677 1.86311 1.95900 2.01787 1.79156 1.84045 1.90576 1.94968 1.97478 1.90481 1.91712 1.92683 1.88313 1.85318 1.93188 1.93066 1.90217 1.90867 1.92215 1.86727 1.95366 1.96249 1.90321 1.87424 1.89230 1.87511 2.09770 2.10939 2.07544 1.97160 1.91284 1.93882 1.89432 1.90602 1.83475 2.14975 2.07520 2.05817 2.12683 2.09248 2.06387 2.08088 2.08508 2.11721 2.07366 2.10165 2.10787 1.99077 2.19444 2.09797 2.99823 0.93291 -1.17258 -1.16766 0.94445 3.07149 -3.13047 0.00701 -3.14104 0.00133 3.09042 0.79469 -1.17564 -1.08234 2.90511 0.93478 1.06826 -1.22747 3.08539 -2.93679 -0.77860 1.22412 1.33573 -2.78927 -0.78655 -0.85730 1.30088 -2.97959 0.97334 -1.12944 3.10975 2.88919 0.78642 -1.25758 -1.21086 2.96954 0.92555 -1.26904 0.84262 2.92042 3.10345 -1.06808 1.00973 0.85908 2.97074 -1.23464 1.05855 -3.10637 -1.00795 -3.07525 -0.95699 1.14143 -0.95568 1.16258 -3.02218 -0.50771 1.57462 -2.61283 -2.72209 -0.63976 1.45597 1.44874 -2.75212 -0.65639 -0.94256 3.09093 1.07033 -3.10872 0.92477 -1.09583 1.12478 -1.12492 3.13767 3.03428 0.91585 -1.13244 -1.13760 3.02716 0.97887 0.92424 -1.19419 3.04071 0.89246 -1.26023 2.99791 3.12102 0.96833 -1.05671 -1.10981 3.02069 0.99564 -0.39329 2.78773 -2.62757 0.55345 1.60971 -1.49245 -1.43712 2.63473 0.53741 2.69685 0.48552 -1.61181 0.68523 -1.52610 2.65976 -0.91220 1.22829 -3.03685 1.18871 -2.95398 -0.93594 -3.05707 -0.91658 1.10147 -2.15817 0.01674 2.08492 2.03413 -2.07414 -0.00597 -0.03016 2.14476 -2.07025 0.77035 -1.34422 2.91913 2.90171 0.78714 -1.23270 -1.33427 2.83435 0.81451 0.04182 -3.11228 -3.13844 -0.00935 3.10399 -0.03640 0.00133 -3.13906 -0.22862 2.92536 1.89641 -1.23279 -2.39548 0.75850 -3.13285 0.01294 -0.00311 -3.14050 0.00339 -3.14023 -3.13939 0.00018 -0.00337 3.13750 3.13402 -0.00830 3.14080 0.00002 0.00123 -3.13954 0.00003 0.00000 0.00008 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 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0.00000 -0.00005 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00212 0.00196 0.00209 0.00059 0.00042 0.00043 0.00000 -0.00015 0.00006 0.00005 -0.00002 0.00004 -0.00014 -0.00004 0.00002 -0.00016 0.00003 0.00009 -0.00009 0.00033 0.00040 0.00052 0.00031 0.00038 0.00050 0.00038 0.00045 0.00057 -0.00051 -0.00044 -0.00042 -0.00054 -0.00047 -0.00046 -0.00062 -0.00056 -0.00054 -0.00164 -0.00155 -0.00151 -0.00160 -0.00151 -0.00147 -0.00154 -0.00145 -0.00141 0.00054 0.00043 0.00054 0.00054 0.00044 0.00054 0.00068 0.00057 0.00068 -0.00046 -0.00073 -0.00069 -0.00040 -0.00067 -0.00063 -0.00044 -0.00071 -0.00067 -0.00050 -0.00040 -0.00052 -0.00026 -0.00017 -0.00028 -0.00052 -0.00042 -0.00054 0.00033 0.00027 0.00026 0.00009 0.00003 0.00002 0.00029 0.00023 0.00022 0.00001 -0.00001 0.00007 -0.00007 -0.00009 -0.00001 0.00000 -0.00002 0.00006 0.00036 0.00013 0.00048 0.00025 0.00046 0.00023 -0.00096 -0.00070 -0.00089 -0.00090 -0.00063 -0.00082 -0.00114 -0.00088 -0.00107 0.00051 0.00044 0.00046 0.00043 0.00036 0.00038 0.00046 0.00039 0.00041 0.00079 0.00067 0.00087 0.00131 0.00119 0.00139 0.00134 0.00121 0.00142 -0.00025 -0.00043 -0.00046 -0.00015 -0.00033 -0.00036 -0.00021 -0.00040 -0.00043 -0.00051 -0.00028 -0.00028 -0.00005 0.00020 0.00027 -0.00003 0.00003 0.00045 0.00022 0.00064 0.00041 0.00069 0.00046 -0.00008 0.00007 0.00014 0.00029 0.00009 0.00012 0.00002 0.00005 0.00013 0.00013 -0.00003 -0.00002 -0.00005 -0.00006 -0.00009 -0.00009 2.75949 1.87253 2.78623 1.87426 2.65539 1.87804 2.68114 1.86393 2.95955 2.92605 2.92081 2.93403 2.90424 2.93688 2.10941 2.95202 2.91542 2.09987 2.94338 2.90749 2.10899 2.94552 2.11324 2.93663 2.09924 2.09142 2.95864 2.08954 2.08879 2.08424 2.09273 2.09078 2.91207 2.09140 2.09745 2.08415 2.08790 2.08490 2.69965 2.68006 2.87687 2.09717 2.08972 2.66970 2.67106 2.06614 2.67389 2.65317 2.07332 1.88796 1.89612 1.89009 1.95047 1.72526 1.88831 1.98530 2.02003 1.90975 1.92912 1.95935 1.82226 1.84951 2.09446 1.85432 1.86912 1.89106 1.98233 1.90242 1.90372 1.90114 1.88194 1.95690 1.94588 1.83946 1.98585 1.85682 1.86805 1.96820 1.98220 1.91199 1.81982 1.89482 1.88203 1.94664 1.90102 1.93001 1.90421 1.91531 1.86460 1.82093 1.94255 1.97173 1.93023 1.93677 1.86311 1.95903 2.01766 1.79155 1.84042 1.90589 1.94979 1.97485 1.90469 1.91712 1.92688 1.88314 1.85317 1.93195 1.93071 1.90215 1.90865 1.92207 1.86726 1.95363 1.96256 1.90310 1.87429 1.89227 1.87517 2.09772 2.10935 2.07546 1.97157 1.91296 1.93869 1.89441 1.90595 1.83478 2.14980 2.07520 2.05813 2.12681 2.09246 2.06391 2.08085 2.08512 2.11721 2.07366 2.10169 2.10784 1.99076 2.19445 2.09798 3.00035 0.93487 -1.17050 -1.16707 0.94487 3.07192 -3.13047 0.00685 -3.14098 0.00138 3.09040 0.79473 -1.17578 -1.08237 2.90514 0.93463 1.06829 -1.22738 3.08529 -2.93645 -0.77821 1.22464 1.33604 -2.78889 -0.78605 -0.85692 1.30133 -2.97901 0.97283 -1.12988 3.10933 2.88865 0.78594 -1.25803 -1.21149 2.96899 0.92501 -1.27068 0.84107 2.91891 3.10185 -1.06959 1.00826 0.85754 2.96929 -1.23605 1.05909 -3.10594 -1.00741 -3.07471 -0.95655 1.14198 -0.95500 1.16315 -3.02150 -0.50816 1.57389 -2.61352 -2.72249 -0.64044 1.45534 1.44830 -2.75284 -0.65706 -0.94306 3.09053 1.06981 -3.10898 0.92460 -1.09611 1.12426 -1.12534 3.13713 3.03461 0.91612 -1.13218 -1.13751 3.02719 0.97889 0.92453 -1.19395 3.04093 0.89247 -1.26024 2.99798 3.12095 0.96824 -1.05672 -1.10981 3.02067 0.99570 -0.39293 2.78785 -2.62709 0.55370 1.61017 -1.49223 -1.43808 2.63404 0.53652 2.69595 0.48488 -1.61263 0.68409 -1.52698 2.65869 -0.91169 1.22873 -3.03639 1.18914 -2.95362 -0.93556 -3.05661 -0.91619 1.10187 -2.15737 0.01741 2.08580 2.03544 -2.07296 -0.00457 -0.02882 2.14597 -2.06883 0.77010 -1.34465 2.91866 2.90156 0.78680 -1.23307 -1.33448 2.83395 0.81408 0.04131 -3.11255 -3.13872 -0.00939 3.10419 -0.03613 0.00130 -3.13902 -0.22818 2.92557 1.89706 -1.23238 -2.39479 0.75896 -3.13293 0.01301 -0.00296 -3.14020 0.00348 -3.14011 -3.13937 0.00023 -0.00324 3.13763 3.13399 -0.00832 3.14074 -0.00004 0.00115 -3.13964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000009 0.004041 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.320744e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 21 21 9 41 12 42 20 45 22 46 6 9 10 15 7 11 23 8 14 24 13 16 25 12 26 13 27 28 12 29 30 31 32 33 17 34 35 36 37 38 18 19 18 39 40 20 21 43 22 22 44 1.4601 0.9909 1.4743 0.9918 1.4051 0.9938 1.4188 0.9863 1.5661 1.5484 1.5455 1.5526 1.5369 1.5542 1.1162 1.5622 1.5428 1.1112 1.5576 1.5386 1.116 1.5587 1.1183 1.554 1.1109 1.1067 1.5656 1.1057 1.1054 1.103 1.1074 1.1064 1.541 1.1067 1.1099 1.1029 1.1049 1.1033 1.4286 1.4182 1.5224 1.1098 1.1058 1.4128 1.4135 1.0934 1.415 1.404 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 9 12 20 22 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 14 7 7 7 13 13 16 1 1 1 5 5 12 5 5 5 13 13 27 6 6 6 12 12 29 2 2 2 9 9 11 8 8 8 10 10 32 7 7 7 17 17 34 5 5 5 36 36 37 8 8 18 14 14 14 18 18 39 16 16 17 16 16 21 3 3 18 19 19 22 4 4 20 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 41 42 45 46 9 10 15 10 15 15 7 11 23 11 23 23 8 14 24 14 24 24 13 16 25 16 25 25 5 12 26 12 26 26 13 27 28 27 28 28 12 29 30 29 30 30 9 11 31 11 31 31 10 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 18 19 19 18 39 40 39 40 40 17 20 20 21 43 43 18 22 22 22 44 44 20 21 21 108.1884 108.6544 108.3021 111.7589 98.8529 108.1899 113.7448 115.7396 109.4233 110.5316 112.2659 104.4032 105.9733 120.0071 106.2467 107.0835 108.3586 113.5875 108.9995 109.0701 108.9237 107.8188 112.1263 111.4901 105.3906 113.783 106.3886 107.0272 112.7796 113.5706 109.557 104.2561 108.5572 107.834 111.5281 108.9251 110.5829 109.1069 109.7379 106.8314 104.334 111.3227 112.9443 110.5964 110.9688 106.7483 112.2424 115.6154 102.649 105.4499 109.192 111.7083 113.1468 109.1374 109.8428 110.3994 107.8955 106.1793 110.6886 110.6185 108.9864 109.3587 110.1312 106.9866 111.9367 112.4426 109.0458 107.3859 108.4208 107.4361 120.1891 120.8593 118.9139 112.9644 109.5977 111.0861 108.5365 109.207 105.1236 123.1717 118.9 117.9246 121.8584 119.8904 118.2511 119.2259 119.4663 121.3073 118.8119 120.4158 120.7721 114.0628 125.7324 120.2047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 41 41 41 42 42 42 45 45 46 46 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 14 14 14 24 24 24 6 6 6 8 8 8 24 24 24 7 7 7 16 16 16 25 25 25 7 7 13 13 25 25 1 1 1 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 34 34 34 35 35 35 8 8 19 19 8 8 18 18 14 14 39 39 40 40 16 16 17 17 16 16 43 43 3 3 18 18 19 19 44 1 1 1 2 2 2 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 12 12 12 20 20 22 22 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 12 26 9 11 31 18 22 20 21 7 11 23 7 11 23 7 11 23 1 12 26 1 12 26 1 12 26 13 27 28 13 27 28 13 27 28 36 37 38 36 37 38 36 37 38 8 14 24 8 14 24 8 14 24 12 29 30 12 29 30 12 29 30 13 16 25 13 16 25 13 16 25 17 34 35 17 34 35 17 34 35 10 32 33 10 32 33 10 32 33 18 19 18 19 18 19 2 11 31 2 11 31 2 11 31 8 32 33 8 32 33 8 32 33 2 9 31 2 9 31 2 9 31 18 39 40 18 39 40 18 39 40 17 20 17 20 21 43 21 43 16 20 16 20 16 20 3 22 3 22 22 44 22 44 4 21 4 21 4 20 4 171.7858 53.4516 -67.1842 -66.9018 54.1128 175.9834 -179.3625 0.4014 -179.9683 0.0759 177.0683 45.5325 -67.3591 -62.0134 166.4508 53.5592 61.207 -70.3288 176.7796 -168.2655 -44.6107 70.1367 76.5318 -159.8134 -45.066 -49.1198 74.535 -170.7177 55.768 -64.7122 178.1757 165.5386 45.0584 -72.0537 -69.3774 170.1424 53.0302 -72.7105 48.2785 167.3278 177.8148 -61.1962 57.853 49.2219 170.2109 -70.7398 60.6503 -177.9821 -57.7514 -176.1989 -54.8314 65.3993 -54.7566 66.6109 -173.1584 -29.0894 90.219 -149.7041 -155.9641 -36.6558 83.4212 83.0066 -157.6851 -37.6081 -54.0046 177.0971 61.3254 -178.1165 52.9853 -62.7864 64.4452 -64.4531 179.7753 173.8513 52.4743 -64.8839 -65.1796 173.4434 56.0851 52.9551 -68.4219 174.2199 51.134 -72.2057 171.7678 178.8212 55.4814 -60.5451 -63.5876 173.0727 57.0462 -22.5341 159.725 -150.5488 31.7103 92.2296 -85.5113 -82.3409 150.9592 30.7913 154.5179 27.818 -92.3499 39.2608 -87.4392 152.3929 -52.2652 70.3759 -173.9987 68.1083 -169.2506 -53.6252 -175.157 -52.516 63.1095 -123.6539 0.9593 119.4572 116.547 -118.8397 -0.3418 -1.7278 122.8855 -118.6166 44.138 -77.0181 167.2536 166.2556 45.0995 -70.6288 -76.4478 162.396 46.6678 2.3962 -178.3202 -179.8192 -0.5357 177.8456 -2.0854 0.0764 -179.8547 -13.0991 167.6107 108.6565 -70.6336 -137.2511 43.4588 -179.4993 0.7414 -0.178 -179.9373 0.1941 -179.9219 -179.8737 0.0103 -0.1928 179.7656 179.566 -0.4756 179.9543 0.0011 0.0707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 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2.738603 2.835059 2.692841 3.022103 4.045163 4.293149 5.083222 5.174701 3.062106 0.000000 5.633365 5.963963 5.411979 6.186942 3.362235 2.695625 2.147394 1.116031 4.447673 2.827333 4.150273 5.042151 2.156952 2.725811 4.417072 2.149047 3.438475 3.072784 3.023297 4.310032 4.292325 4.803489 2.344515 3.073646 0.000000 2.115613 2.606435 9.114871 10.238292 2.179568 2.646958 4.094842 4.454547 1.118320 2.758748 2.939594 2.178924 4.139204 5.090423 3.491631 5.992298 6.497447 6.792598 6.858572 8.185923 8.251134 8.829466 2.366497 4.661889 4.258448 0.000000 3.515411 4.896369 7.894510 8.474665 2.176340 2.777944 3.447058 2.903821 2.761634 1.110883 4.063628 4.046431 2.186107 4.660330 3.497595 4.321417 5.716083 5.467954 4.834344 6.731246 6.242597 7.062186 2.429235 4.083445 2.685631 2.433611 0.000000 3.110015 5.491987 8.375016 8.753515 2.194598 3.498888 4.021559 3.544170 2.987522 1.106736 4.642505 4.396601 2.191205 5.500296 2.742587 4.777285 6.361393 5.989327 5.088549 7.167405 6.451742 7.369586 3.681265 4.201358 3.838589 3.214592 1.780707 0.000000 4.299537 3.284340 7.138448 8.990588 2.979396 2.210866 2.838630 4.315689 3.231802 4.400584 1.105728 2.211747 4.803928 3.263337 3.047939 5.358025 4.436315 5.385752 6.649506 6.685550 7.749967 7.756337 3.074138 2.752525 4.707978 3.900145 4.846690 5.147343 0.000000 4.587684 2.615747 7.468733 9.369969 3.412112 2.230860 3.174922 4.468838 3.263973 4.620821 1.105350 2.216214 5.163338 3.197926 4.175747 5.628337 4.661264 5.673760 6.951789 7.018871 8.094452 8.114198 2.409106 3.667312 4.427324 3.419133 4.652604 5.515123 1.774498 0.000000 2.599344 2.025379 9.297920 10.875153 2.960954 3.224460 4.475279 5.587357 2.185450 4.445672 2.223773 1.102959 5.478538 5.315647 2.987414 6.914469 6.598398 7.305050 8.016416 8.660813 9.278619 9.556282 3.837776 4.446991 5.871555 3.050937 4.818131 4.804939 2.362603 2.956596 0.000000 4.958065 6.620809 6.187656 6.462419 2.903066 3.455575 2.925495 2.187090 4.396226 2.200220 4.793150 5.279087 1.107430 4.310059 2.881565 2.804382 4.623020 3.961879 3.069109 4.968487 4.316714 5.120505 3.951354 2.759539 3.076111 4.806075 3.102701 2.489987 4.930814 5.640166 5.626502 0.000000 5.396361 6.981800 6.560948 6.521667 3.499063 3.906724 3.537830 2.195450 4.754889 2.166931 5.433065 5.859573 1.106390 4.716123 4.128376 2.853965 5.122498 4.265247 2.756151 5.219150 4.105168 5.161524 3.899140 3.885834 2.463883 4.757106 2.448706 2.518755 5.874311 6.090028 6.457180 1.770118 0.000000 6.331291 5.190067 4.912974 7.049467 4.249233 2.787376 2.192636 3.501349 4.984233 5.051234 2.816469 4.380342 4.763115 1.106728 4.708394 3.987167 2.174901 3.486768 5.404878 4.673315 6.245723 5.932286 3.160948 2.559405 3.699673 5.221226 5.282340 6.073902 2.697692 2.629954 4.927580 5.071999 5.643581 0.000000 6.524195 5.654366 4.688709 6.438624 4.305810 2.859282 2.174031 2.716817 5.109642 4.604351 3.555187 4.941625 4.168876 1.109922 5.184888 3.185346 2.187222 2.949799 4.500522 4.172999 5.391840 5.248140 2.663942 3.076533 2.442662 5.019941 4.547103 5.703124 3.907584 3.325921 5.746608 4.782572 4.786521 1.781716 0.000000 3.908873 5.473633 6.960016 7.829538 2.215016 2.994187 2.946493 3.338454 3.508986 2.736905 3.716279 4.008428 2.744457 4.372713 1.102896 4.210363 4.945987 4.898756 4.920504 6.031287 6.068035 6.543968 3.935280 2.310146 4.241057 4.355403 3.802314 2.943676 3.538902 4.760329 3.991946 2.165731 3.730089 4.685054 5.117513 0.000000 3.207436 4.166273 7.824031 9.128493 2.222843 2.816988 3.372264 4.336844 2.816913 3.518984 2.725028 2.731891 4.053658 4.557381 1.104881 5.411165 5.446098 5.857309 6.374627 7.095636 7.542648 7.850849 3.847184 2.851675 5.030529 3.869077 4.366837 3.808694 2.376856 3.808635 2.396172 3.795627 5.107902 4.464032 5.299656 1.779149 0.000000 2.490246 4.814710 8.682464 9.531952 2.178465 3.539488 4.174805 4.569088 2.737223 2.865676 3.932217 3.488032 3.674850 5.623305 1.103286 5.716328 6.481699 6.525103 6.362485 7.728891 7.608355 8.211493 4.322340 3.809090 5.217482 3.712699 3.796767 2.626517 3.956326 5.023933 3.269105 3.362088 4.514913 5.795971 6.211261 1.789589 1.780037 0.000000 7.699303 7.291644 2.909924 5.113654 5.346464 4.277921 2.922580 3.664889 6.528225 5.803794 4.735304 6.206567 4.912288 2.180262 5.341116 3.225038 1.109787 2.150214 4.426826 2.868702 4.831216 4.189376 4.840955 2.651052 4.280607 6.922891 6.295170 6.695875 4.314220 4.900405 6.551705 4.834419 5.668146 2.416819 3.086131 4.805243 5.222976 6.408134 0.000000 8.444300 7.691519 2.547548 4.900787 6.060825 4.757734 3.496071 3.934504 7.121852 6.337119 5.298905 6.827680 5.438124 2.196294 6.454291 3.386994 1.105832 2.155948 4.541089 2.692098 4.829140 4.065342 4.936664 3.760071 4.116473 7.254673 6.545724 7.346102 5.167966 5.155811 7.394554 5.668610 6.002736 2.599315 2.461951 6.037773 6.439499 7.535659 1.759225 0.000000 0.990896 2.909079 10.843799 11.965126 3.346167 4.348118 5.756695 6.283456 2.004267 4.156586 4.116099 2.655261 5.633048 6.897189 3.750684 7.770500 8.227465 8.566409 8.571301 9.940243 9.955130 10.566857 4.532993 5.930382 6.372609 2.413119 4.257734 4.038799 4.686699 4.794939 2.653410 5.929251 6.302922 6.838785 7.082107 4.818226 3.887101 3.374463 8.396759 9.085418 0.000000 3.683660 0.991802 9.705732 11.337137 3.894918 3.526030 4.970656 5.854746 2.751768 4.939152 2.722810 2.023007 6.058684 5.379897 4.909691 7.279493 6.911158 7.675693 8.413779 9.073278 9.712159 9.997030 3.262981 5.542057 5.586130 2.448047 4.652480 5.554432 3.632522 2.494372 2.862181 6.681435 6.813172 5.045114 5.245466 5.827724 4.731816 5.320839 7.260187 7.436478 3.425309 0.000000 7.330246 8.622609 5.295417 4.660315 5.181727 5.195087 4.245535 2.777708 6.575386 4.102569 6.700578 7.457461 2.645999 4.981778 5.581611 2.179960 4.769507 3.446136 1.093354 3.890360 2.157862 3.407391 5.234022 4.463521 3.131167 6.611203 4.380556 4.506804 6.963334 7.241898 8.035392 2.787834 2.056889 6.041934 5.074727 4.881332 6.424017 6.112841 5.326983 5.494138 8.250616 8.415555 0.000000 9.708528 10.805691 4.612575 2.801694 7.448277 7.245233 5.994061 4.756146 8.904769 6.529772 8.644417 9.614834 5.008218 6.285857 7.652727 3.465608 5.473288 3.952575 2.184476 3.443390 1.097156 2.179710 7.340979 6.046869 5.114611 8.985576 6.833640 6.933836 8.733955 9.088539 10.144903 4.903830 4.539678 7.324078 6.419119 6.784656 8.357301 8.247739 5.905937 5.902831 10.639443 10.590771 2.486521 0.000000 10.941526 10.865943 0.993809 2.123139 8.445534 7.531905 6.020116 5.789565 9.801895 8.310057 8.361138 9.795238 6.944978 5.304896 8.526989 4.406062 3.799964 3.245065 4.607666 1.959362 3.829428 2.430446 7.797167 5.933039 6.189228 10.013748 8.671287 9.101723 8.107459 8.458045 10.246835 6.841716 7.158315 5.906620 5.622773 7.734309 8.693758 9.480311 3.860925 3.503661 11.742643 10.675706 5.678824 4.543437 0.000000 11.535364 12.197606 3.670366 0.986346 9.120903 8.617854 7.166158 6.291137 10.594837 8.485157 9.816114 11.022360 6.944601 6.993970 9.214507 4.767613 5.745762 4.455668 4.007884 3.232902 2.613931 2.005826 8.786769 7.113112 6.670226 10.735721 8.824737 9.028721 9.729114 10.117721 11.511041 6.772583 6.716651 7.887308 7.190408 8.294687 9.703784 9.954410 5.998999 5.818830 12.442029 11.984857 4.733047 2.491599 3.083568 0.000000 0.7417669 0.1349184 0.1198665 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= 255 255 255 256 256 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 14215 LenP2D= 45446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.98D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -999.444444575476 -999.545559044674 -0.101114469198 -999.873142689296 -0.327583644622 -999.888747811968 -0.015605122672 -999.903618911050 -0.014871099082 -999.905459451528 -0.001840540478 -999.905523780039 -0.000064328510 -999.905532775475 -0.000008995437 -999.905656086040 -0.000123310565 -999.905655535322 0.000000550718 -999.905656846601 -0.000001311279 -999.905657030225 -0.000000183624 -999.905657047839 -0.000000017614 -999.905657048694 -0.000000000855 -999.905657048833 -0.000000000139 -999.905657048873 -0.000000000040 -999.905657048827 0.000000000046 -999.905657049 17 9.957812366361e+02 -6.150321616859e+03 2.246645953381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.42305966e-01 -6.56365387e-01 -6.02044195e-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 8 8 8 8 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 -0.012351248 -0.018959364 0.011943767 -0.029894707 0.014652639 -0.012388445 0.020124395 0.015819861 0.006546139 0.025312844 0.001793385 0.004036208 -0.006553670 0.003037818 -0.018215639 0.001174295 -0.003961584 0.006317030 -0.001857057 0.002004412 -0.009999366 -0.003300202 0.000896658 0.000138136 0.012843533 0.005058992 0.015062716 -0.003426150 -0.006889621 0.002691673 0.005492565 0.004115037 0.006477877 0.005377976 -0.001369066 0.002060888 0.002957960 -0.007308703 -0.001797345 -0.001399929 0.002289878 0.003457524 -0.000961785 -0.002288112 0.005576613 -0.003288728 -0.000245801 -0.002104817 0.001882560 0.015081358 0.001016645 0.005494147 -0.002351332 0.000108642 -0.002565553 -0.009500063 -0.002205986 -0.009590746 -0.013419950 -0.004004238 -0.000747546 -0.000602282 -0.000649448 -0.011509123 0.006096698 -0.000447955 0.000407954 -0.002888129 0.003157493 -0.000352744 0.001232850 -0.004735093 -0.003722527 0.000849996 0.005191664 0.004773801 0.004981621 -0.005975719 -0.000093137 0.002813553 -0.003316558 0.000474790 -0.001018619 0.000849011 0.001305097 -0.001055295 0.002185929 -0.002135211 0.002203177 -0.001308661 0.005843451 -0.005154039 -0.000948480 0.001706196 0.000184785 -0.001691104 -0.002152074 0.000089309 0.000240352 0.000197091 0.000716385 0.001281414 -0.000308556 -0.002677753 -0.002339274 0.004476544 0.000109066 0.001834200 -0.001775239 0.005569547 0.003676623 -0.000568468 -0.000898285 -0.001170628 -0.000772813 0.000201551 -0.001733473 -0.000869376 -0.002744549 0.002656931 -0.008277519 0.000839589 -0.001447138 0.007352237 -0.000619073 -0.008986664 0.000070690 -0.001379291 -0.000092511 0.004833715 -0.006322486 -0.000739261 -0.005379883 -0.000474802 -0.000765299 0.001752148 0.001490030 0.000555626 0.029894707 0.006650272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.919458860993 -999.919470305470 -0.000011444477 -999.919469760727 0.000000544743 -999.919470535012 -0.000000774285 -999.919470537191 -0.000000002179 -999.919470538146 -0.000000000955 -999.919470538187 -0.000000000041 -999.919470538191 -0.000000000004 -999.919470538 8 9.949781312048e+02 -6.104888083401e+03 2.224250444958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13232 0.85945 0.94389 0.91462 0.97777 1.18521 1.28164 0.21457 0.45070 0.48687 1.13237 0.85944 0.94758 0.91473 1.14548 1.28942 0.99764 0.42152 0.50678 0.22121 1.13229 0.85946 0.94642 0.90206 1.04895 1.11456 1.29332 0.25010 0.38130 0.51478 1.13225 0.85955 0.93924 0.90058 1.00360 1.14009 1.32212 0.27435 0.37933 0.54020 1.17436 0.81388 0.71992 0.51591 0.85045 0.86778 0.85844 -0.06391 -0.03812 -0.10463 1.17433 0.81392 0.71490 0.62547 0.87415 0.85014 0.89139 0.04680 0.03549 0.13073 1.17430 0.81397 0.71798 0.60052 0.86402 0.86233 0.89850 0.03494 0.01463 0.13019 1.17432 0.81394 0.71883 0.60519 0.85696 0.86818 0.89498 0.02074 0.09134 0.13557 1.17446 0.81386 0.73615 0.60380 0.82669 0.81993 0.89191 0.08057 0.06724 0.18149 1.17429 0.81411 0.71991 0.66732 0.86064 0.89780 0.89960 0.10710 0.17682 0.20461 1.17428 0.81414 0.71854 0.66262 0.85089 0.89494 0.91989 0.11594 0.17224 0.29133 1.17448 0.81397 0.73810 0.56425 0.81885 0.84783 0.86346 0.11526 0.07244 0.16566 1.17429 0.81414 0.71960 0.64706 0.86390 0.87721 0.91556 0.10221 0.14292 0.22552 1.17427 0.81414 0.71793 0.67041 0.87188 0.88995 0.90388 0.08827 0.16668 0.21262 1.17421 0.81424 0.71975 0.73505 0.93132 0.92655 0.85993 0.24627 0.26486 0.14952 1.17437 0.81377 0.74723 0.46899 0.89845 0.90440 0.78263 -0.07222 -0.21508 0.16707 1.17423 0.81416 0.72083 0.65679 0.87758 0.88678 0.91947 0.11019 0.16484 0.21577 1.17433 0.81380 0.74682 0.44447 0.89642 0.90896 0.79556 -0.11961 -0.00988 0.21216 1.17432 0.81404 0.74530 0.55846 0.90573 0.93246 0.79261 0.03525 0.16321 0.26373 1.17435 0.81382 0.76238 0.37221 0.93165 0.78905 0.84127 0.05836 0.05861 0.20866 1.17430 0.81412 0.74060 0.54306 0.92278 0.90186 0.81585 0.12666 0.08277 0.27608 1.17436 0.81396 0.76349 0.32935 0.73819 0.95722 0.86171 0.00061 0.01981 0.21437 0.51598 0.26862 0.51647 0.23412 0.51212 0.28093 0.51439 0.29679 0.51374 0.29375 0.51346 0.25819 0.51417 0.24088 0.51294 0.26162 0.51761 0.21898 0.51424 0.26105 0.51740 0.29079 0.51650 0.26000 0.51421 0.27308 0.51410 0.26408 0.51391 0.26846 0.50754 0.23200 0.51066 0.25905 0.51093 0.24049 0.48550 0.16407 0.49044 0.18725 0.51847 0.25643 0.51346 0.26707 0.47234 0.14181 0.47968 0.14810 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 O O O O 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 -0.447036 -0.436179 -0.443236 -0.491312 0.405917 -0.157309 -0.111382 -0.180059 -0.196106 -0.522203 -0.614803 -0.174305 -0.482402 -0.510025 -0.821696 0.330387 -0.540633 0.136957 -0.385128 -0.010368 -0.398098 0.126919 0.215395 0.249413 0.206948 0.188816 0.192510 0.228352 0.244944 0.225434 0.263411 0.224720 0.191808 0.223497 0.212711 0.221819 0.217632 0.260460 0.230289 0.248581 0.350425 0.322311 0.225099 0.219466 0.385848 0.372214 0.00000 9.91852573e-01 -5.52604083e-01 -6.36234852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5210 -1.4046 -1.6171 3.3081 -125.8219 -132.6890 -129.5832 -12.1542 6.0752 0.4659 3.5428 -3.3243 -0.2185 -12.1542 6.0752 0.4659 264.3874 -8.5756 -11.3052 56.6611 -85.8828 -23.1747 -18.7293 12.6908 -8.8890 0.8475 -8016.7733 -1692.6733 -453.3880 -145.1844 134.7035 -57.2516 -8.1981 41.6404 -17.8641 -1809.0169 -1532.4851 -349.8907 10.0073 8.7725 -22.7630 0 -999.9194705 6.027E-9 1.933E-5 2.6339695,-2.471518,-0.1624515,-9.0363584,4.516751,0.3463929 C01 [X(C18H24O4)] 0.9918526 -0.5526041 -0.6362349 @ -0.000016543 -0.000028774 0.000046749 -0.000066434 0.000058506 -0.000032800 -0.000013686 0.000035365 0.000003731 0.000005320 0.000013731 0.000009223 -0.000016053 -0.000025673 -0.000035417 -0.000001629 0.000030246 -0.000004561 -0.000018610 -0.000003539 0.000009271 0.000002258 0.000002964 0.000003648 0.000059948 0.000081931 -0.000014552 0.000024074 -0.000028152 -0.000007774 0.000036120 0.000008275 -0.000030830 0.000020924 -0.000077814 0.000023580 -0.000004294 -0.000001086 -0.000017022 -0.000022051 -0.000009738 -0.000001057 -0.000005377 0.000019916 0.000038768 0.000004279 0.000019250 -0.000016793 -0.000005605 0.000005346 0.000026007 -0.000007864 -0.000012856 0.000007086 0.000011591 -0.000002901 0.000005337 0.000011109 -0.000030488 0.000006823 -0.000006450 -0.000010446 0.000000469 -0.000016023 0.000011724 -0.000003230 0.000013132 -0.000015816 0.000003921 -0.000004053 -0.000006524 0.000027835 -0.000002391 -0.000007194 -0.000006200 -0.000020143 -0.000004791 0.000014302 0.000005483 -0.000001456 0.000012891 -0.000002557 0.000001560 -0.000000422 0.000012668 -0.000006709 0.000007350 -0.000008894 0.000012021 0.000015282 -0.000002251 -0.000000736 -0.000016849 0.000005768 0.000002290 -0.000011769 0.000009955 0.000001049 0.000000610 0.000001033 0.000001447 -0.000001353 0.000003144 0.000005097 0.000002621 -0.000017525 -0.000008253 -0.000003204 0.000014732 -0.000012122 -0.000004360 0.000000363 -0.000002236 -0.000009899 0.000004901 0.000006551 -0.000005635 -0.000005133 0.000000238 -0.000009902 0.000011923 -0.000001345 -0.000029869 0.000006461 -0.000019865 -0.000000227 -0.000003738 0.000001795 -0.000002918 -0.000001394 0.000010033 -0.000001983 0.000007076 -0.000007500 0.000003605 -0.000003564 -0.000003324 -0.000000486 280.19019999999983 AuxInfo=1/0/N:15,14,17,19,21,13,10,11,16,8,7,18,6,22,12,20,9,5,4,2,3,1/CRV:4.3,5.3,9.3,12.3,14.3,16.3/rA:46OOOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s2s9s11;s8s10;s7;s5;s8;s14;s16s17;s16;s3s18;s19;s4s20s21;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s1;s2;s19;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000194095 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:15,14,17,19,21,13,10,11,16,8,7,18,6,22,12,20,9,5,4,2,3,1/CRV:4.3,5.3,9.3,12.3,14.3,16.3/rA:46OOOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s2s9s11;s8s10;s7;s5;s8;s14;s16s17;s16;s3s18;s19;s4s20s21;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s1;s2;s19;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30360.inp" -scrdir="/scratch/" chk=000194095-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 000194095 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 16 16 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000020 0.013232 0.003658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.694860e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1885.7400130122 268 624 268 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:15,14,17,19,21,13,10,11,16,8,7,18,6,22,12,20,9,5,4,2,3,1/CRV:4.3,5.3,9.3,12.3,14.3,16.3/rA:46OOOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s2s9s11;s8s10;s7;s5;s8;s14;s16s17;s16;s3s18;s19;s4s20s21;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s1;s2;s19;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.234112 0.000000 10.066896 9.890864 0.000000 11.083264 11.544784 2.685643 0.000000 2.506083 3.748575 7.577183 8.621885 0.000000 3.719086 3.598615 6.601421 7.998996 1.566128 0.000000 5.023065 5.057904 5.102774 6.510210 2.576631 1.536940 0.000000 5.455893 6.056746 5.003403 5.789235 3.011523 2.512964 1.562170 0.000000 1.460128 2.518436 8.896661 10.076769 1.548442 2.365766 3.795697 4.363614 0.000000 3.260929 4.982574 7.535769 8.124000 1.545541 2.520448 3.023378 2.596873 2.620114 0.000000 3.761813 2.573030 7.386818 9.116091 2.465601 1.554194 2.677111 3.983311 2.486116 3.827495 0.000000 2.526162 1.474278 8.837297 10.390181 2.452703 2.464054 3.886706 4.923643 1.558654 3.866030 1.565632 0.000000 4.710941 6.143745 6.244445 6.610972 2.562467 2.944132 2.588299 1.557562 3.964124 1.553984 4.435867 4.930508 0.000000 6.281216 5.598082 4.328239 6.206905 3.968071 2.576841 1.542807 2.528937 4.934629 4.451349 3.195687 4.677878 3.930822 0.000000 2.879838 4.486003 7.694699 8.720633 1.552584 2.611792 3.128690 3.718868 2.531229 2.546056 3.080743 3.040052 3.130561 4.544182 0.000000 6.914756 7.480653 3.730295 4.251666 4.449579 3.893620 2.562938 1.538588 5.864226 3.978013 5.226081 6.324848 2.593473 2.928924 4.863229 0.000000 7.533180 7.083701 2.814265 4.884714 5.108150 3.924549 2.536691 3.036257 6.272113 5.389726 4.596842 6.078111 4.471096 1.541001 5.410232 2.595855 0.000000 7.765091 7.869388 2.430794 3.701655 5.259280 4.386425 2.885590 2.572700 6.610745 5.118925 5.435144 6.760365 3.865912 2.553987 5.554678 1.428613 1.522360 0.000000 7.665785 8.621945 4.202204 3.768692 5.330720 5.066064 3.869243 2.572364 6.772066 4.513242 6.488781 7.445755 2.989553 4.341592 5.675869 1.418213 3.874934 2.451827 0.000000 9.115528 9.269742 1.405135 2.377434 6.612611 5.795832 4.284760 3.861379 8.000414 6.374284 6.810647 8.154591 4.998307 3.845576 6.797325 2.446960 2.515524 1.412756 2.797099 0.000000 9.043202 9.923851 3.721282 2.512112 6.684242 6.338406 5.016209 3.883009 8.145772 5.916363 7.687413 8.740745 4.379431 5.219051 6.912928 2.474957 4.376196 2.855444 1.413479 2.443814 0.000000 9.687113 10.204043 2.435702 1.418778 7.227850 6.635638 5.173100 4.376876 8.678549 6.713404 7.816719 9.043928 5.210638 5.009782 7.395278 2.838794 3.835129 2.464860 2.425265 1.414977 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2.559405 3.699672 5.221226 5.282340 6.073902 2.697692 2.629953 4.927580 5.071999 5.643581 0.000000 6.524195 5.654366 4.688709 6.438624 4.305811 2.859281 2.174031 2.716817 5.109642 4.604351 3.555187 4.941625 4.168876 1.109922 5.184888 3.185347 2.187223 2.949798 4.500522 4.173000 5.391840 5.248141 2.663941 3.076533 2.442662 5.019941 4.547104 5.703124 3.907584 3.325920 5.746607 4.782572 4.786521 1.781716 0.000000 3.908873 5.473633 6.960015 7.829538 2.215016 2.994187 2.946493 3.338454 3.508986 2.736906 3.716280 4.008428 2.744457 4.372713 1.102896 4.210363 4.945987 4.898756 4.920504 6.031287 6.068035 6.543969 3.935280 2.310146 4.241057 4.355403 3.802314 2.943676 3.538902 4.760328 3.991946 2.165732 3.730089 4.685054 5.117514 0.000000 3.207436 4.166273 7.824031 9.128493 2.222843 2.816988 3.372264 4.336844 2.816913 3.518985 2.725028 2.731891 4.053658 4.557382 1.104882 5.411165 5.446099 5.857309 6.374627 7.095636 7.542648 7.850849 3.847185 2.851675 5.030529 3.869077 4.366837 3.808694 2.376856 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4.981778 5.581611 2.179960 4.769507 3.446136 1.093355 3.890360 2.157862 3.407391 5.234022 4.463521 3.131167 6.611204 4.380555 4.506803 6.963334 7.241897 8.035391 2.787834 2.056889 6.041935 5.074728 4.881332 6.424017 6.112841 5.326983 5.494139 8.250616 8.415555 0.000000 9.708528 10.805692 4.612575 2.801694 7.448278 7.245233 5.994063 4.756147 8.904770 6.529772 8.644418 9.614835 5.008218 6.285858 7.652727 3.465608 5.473289 3.952576 2.184476 3.443390 1.097157 2.179710 7.340979 6.046870 5.114611 8.985577 6.833640 6.933836 8.733955 9.088539 10.144904 4.903830 4.539678 7.324079 6.419120 6.784657 8.357302 8.247740 5.905937 5.902832 10.639443 10.590771 2.486521 0.000000 10.941526 10.865943 0.993810 2.123139 8.445534 7.531905 6.020116 5.789565 9.801895 8.310056 8.361138 9.795238 6.944978 5.304896 8.526989 4.406062 3.799964 3.245066 4.607666 1.959362 3.829429 2.430447 7.797167 5.933039 6.189228 10.013749 8.671287 9.101722 8.107459 8.458045 10.246835 6.841717 7.158315 5.906620 5.622774 7.734309 8.693759 9.480311 3.860925 3.503661 11.742643 10.675705 5.678824 4.543438 0.000000 11.535364 12.197607 3.670367 0.986346 9.120904 8.617854 7.166159 6.291137 10.594838 8.485157 9.816115 11.022360 6.944601 6.993971 9.214508 4.767613 5.745762 4.455669 4.007884 3.232902 2.613932 2.005826 8.786769 7.113112 6.670226 10.735722 8.824737 9.028721 9.729115 10.117721 11.511041 6.772584 6.716651 7.887309 7.190409 8.294688 9.703784 9.954411 5.998999 5.818831 12.442030 11.984856 4.733047 2.491600 3.083568 0.000000 C18H24O4 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 0 280.19019999999983 AuxInfo=1/0/N:15,14,17,19,21,13,10,11,16,8,7,18,6,22,12,20,9,5,4,2,3,1/CRV:4.3,5.3,9.3,12.3,14.3,16.3/rA:46OOOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s6;s2s9s11;s8s10;s7;s5;s8;s14;s16s17;s16;s3s18;s19;s4s20s21;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s1;s2;s19;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7417669 0.1349184 0.1198665 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 14215 LenP2D= 45446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.98D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -999.487389022160 -999.581400674342 -0.094011652182 -999.886408691697 -0.305008017355 -999.904519246456 -0.018110554759 -999.917343455731 -0.012824209275 -999.919162863885 -0.001819408154 -999.919245838283 -0.000082974399 -999.919254312380 -0.000008474097 -999.919467110467 -0.000212798087 -999.919466814233 0.000000296234 -999.919467747116 -0.000000932883 -999.919467990102 -0.000000242986 -999.919468009115 -0.000000019013 -999.919468010230 -0.000000001115 -999.919468010305 -0.000000000075 -999.919468010342 -0.000000000037 -999.919468010362 -0.000000000020 -999.919468010 17 9.949781332626e+02 -6.104888065431e+03 2.224250451146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420956. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 3.35D+02 8.68D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 8.75D+01 2.13D+00. 138 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 2.68D-01 5.07D-02. 138 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.35D-04 6.67D-04. 75 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.10D-08 7.12D-06. 7 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.21D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.05D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 636 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.593 -4.166 197.388 6.531 5.298 135.242 403.891 2.644 373.863 20.696 19.921 250.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5406.700S 2017-10-21T14:33:30.000+02:00 -18.80471 -18.78252 -18.76204 -18.75522 -9.96399 -9.95582 -9.94696 -9.94401 -9.90790 -9.90665 -9.90625 -9.90505 -9.90281 -9.89867 -9.89593 -9.89587 -9.89544 -9.88992 -9.88977 -9.88807 -9.88752 -9.87348 -0.98378 -0.95445 -0.93472 -0.91879 -0.78915 -0.77378 -0.73407 -0.71114 -0.68554 -0.67375 -0.65393 -0.63512 -0.61978 -0.60653 -0.57314 -0.56330 -0.55241 -0.53317 -0.51853 -0.50503 -0.48146 -0.47616 -0.46354 -0.46224 -0.44029 -0.42826 -0.41628 -0.41075 -0.40000 -0.39743 -0.38849 -0.38099 -0.37580 -0.37030 -0.36300 -0.35930 -0.34841 -0.34180 -0.33798 -0.33546 -0.32165 -0.32011 -0.31597 -0.31183 -0.31060 -0.30116 -0.29900 -0.29057 -0.28648 -0.28373 -0.27890 -0.27124 -0.26702 -0.26176 -0.25756 -0.24077 -0.22867 -0.20496 -0.20014 -0.18060 -0.02719 -0.01780 0.01273 0.03687 0.05054 0.06527 0.06887 0.08231 0.08947 0.09349 0.09637 0.10284 0.11172 0.11506 0.11719 0.12644 0.13045 0.13445 0.13839 0.14030 0.14395 0.15059 0.15546 0.15853 0.16604 0.17347 0.17519 0.17716 0.18404 0.19092 0.19460 0.19657 0.20166 0.20628 0.21467 0.21721 0.22230 0.22699 0.23028 0.23783 0.24546 0.24805 0.25670 0.26504 0.26830 0.27349 0.27855 0.28752 0.29447 0.29942 0.30104 0.31788 0.31892 0.32467 0.32850 0.33714 0.34235 0.34902 0.35309 0.35921 0.37391 0.37616 0.37861 0.38782 0.38816 0.39856 0.40059 0.40529 0.41116 0.41548 0.42124 0.42736 0.43498 0.44068 0.45018 0.45297 0.46124 0.46702 0.47091 0.47233 0.49428 0.50039 0.51188 0.51897 0.52845 0.54117 0.54723 0.54953 0.55185 0.56309 0.56840 0.57718 0.59678 0.60261 0.60703 0.62361 0.63274 0.64107 0.65814 0.66721 0.68707 0.69761 0.70974 0.71505 0.74043 0.75625 0.77516 0.78386 0.79959 0.80388 0.82551 0.83626 0.83889 0.85676 0.87322 0.87822 0.88459 0.90717 0.91821 0.92354 0.93780 0.95232 0.95996 0.97432 0.98233 1.00349 1.00597 1.02078 1.04143 1.04844 1.05360 1.07091 1.07841 1.08381 1.10011 1.10558 1.11405 1.12173 1.13406 1.13591 1.15678 1.17411 1.18320 1.18806 1.20219 1.23277 1.24353 1.24620 1.27453 1.28615 1.29089 1.33246 1.35296 1.37524 1.43495 1.45485 1.49603 1.54978 1.61784 1.65200 1.72083 1.72156 1.76326 1.81967 22.32367 22.48142 22.56349 22.57858 22.59345 22.61162 22.62451 22.63878 22.65536 22.67881 22.69662 22.70064 22.71065 22.73116 22.74307 22.76264 22.76918 22.81910 41.50442 41.50717 41.53477 41.57967 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 O O O O 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 -0.447035 -0.436180 -0.443239 -0.491316 0.405919 -0.157364 -0.111318 -0.180080 -0.196110 -0.522217 -0.614769 -0.174335 -0.482382 -0.510035 -0.821687 0.330390 -0.540625 0.136950 -0.385129 -0.010362 -0.398106 0.126927 0.215403 0.249399 0.206946 0.188830 0.192517 0.228355 0.244941 0.225429 0.263416 0.224714 0.191803 0.223497 0.212713 0.221815 0.217630 0.260458 0.230291 0.248579 0.350424 0.322313 0.225101 0.219467 0.385848 0.372214 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 O O O O C C C C C C C C C C C C C C C C C C -0.096611 -0.113867 -0.057391 -0.119103 0.405919 0.058040 0.138081 0.026866 -0.007279 -0.101345 -0.144399 0.089082 -0.065865 -0.073825 -0.121785 0.330390 -0.061755 0.136950 -0.160027 -0.010362 -0.178639 0.126927 0.00000 9.87209238e-01 -5.59474709e-01 -6.37398101e-01 2.68592840e+02 -4.16583287e+00 1.97387848e+02 6.53119841e+00 5.29762009e+00 1.35242365e+02 -18.2099 -6.5566 0.0004 0.0006 0.0007 5.3113 30.9510 46.5396 73.7603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1393 46.3714 73.7287 100.5673 104.8778 137.5570 165.8902 179.7762 202.4067 218.5582 221.8691 230.9814 243.8975 260.5041 274.0032 286.4583 289.0999 304.8160 321.8595 338.2924 351.4226 359.8623 380.7665 390.3852 420.4663 443.2077 477.6340 478.5350 483.7861 491.7280 505.3981 510.1049 525.2516 563.0031 587.8964 607.2788 625.8401 639.0020 679.0453 731.5437 750.4112 760.9251 791.8062 817.4916 830.9732 842.1692 857.4512 882.9138 903.4782 908.5623 934.1896 952.7233 958.0173 983.9072 1000.8936 1011.1429 1022.0559 1037.1438 1038.6251 1052.0069 1070.0531 1079.2850 1097.6301 1115.0394 1126.0252 1133.0931 1139.8964 1147.1027 1164.4614 1168.2202 1183.1483 1186.5379 1207.2406 1211.0588 1230.3270 1237.1970 1238.1215 1245.3124 1255.9073 1262.8383 1266.5702 1280.4147 1284.3831 1286.5774 1303.1456 1315.8727 1324.6999 1331.5623 1337.5919 1340.9489 1346.8300 1355.8133 1371.8384 1381.7552 1389.7941 1396.0254 1398.0511 1454.2085 1459.8854 1465.9588 1469.4546 1471.4499 1478.2424 1482.3029 1485.2536 1492.3491 1597.1422 1629.7803 2887.3098 2899.0703 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