Gaussian 09 GINC-KIMIK2023 CBGUSER 000192885 EM64L-G09RevD.01 18-Oct-2017 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 336.29959999999977 0 1 AuxInfo=1/0/N:28,27,26,25,24,23,18,22,21,20,19,17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s3;s2;s6;s8s9;s4;s7;s11s12;s5;s7;s6;s8;s14s15;s9;s10;s12;s13;s16;s17;s19s23;s20s24;s21;s22s27;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13643.inp" -scrdir="/scratch/" chk=000192885.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 000192885 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 2 4 6 5 8 4 5 7 11 14 9 16 12 15 10 17 10 19 20 13 29 13 21 22 18 30 18 31 23 32 24 33 34 25 35 26 36 27 37 28 38 25 39 26 40 41 42 28 43 44 1.3968 1.4804 1.4349 1.4806 1.4351 1.4581 1.4342 1.3888 1.355 1.3759 1.4197 1.4222 1.458 1.425 1.4197 1.4222 1.4573 1.4233 1.4234 1.4562 1.0913 1.4237 1.4168 1.4198 1.4238 1.0903 1.385 1.0885 1.3786 1.0923 1.3785 1.0927 1.0904 1.3792 1.0919 1.3792 1.0919 1.383 1.0899 1.3825 1.0895 1.4157 1.0887 1.4157 1.0887 1.0888 1.0889 1.4123 1.0889 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 5 4 4 5 1 1 3 2 2 3 1 1 9 3 3 12 2 2 10 6 6 10 8 8 9 4 4 13 7 7 13 11 11 12 5 5 18 7 7 18 6 6 23 8 8 24 14 14 15 9 9 25 10 10 26 12 12 27 13 13 28 16 16 25 17 17 26 19 19 23 20 20 24 21 21 28 22 22 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 6 6 5 8 8 5 7 7 3 11 11 3 14 14 9 16 16 12 15 15 10 17 17 10 19 19 9 20 20 13 29 29 13 21 21 12 22 22 18 30 30 18 31 31 23 32 32 24 33 33 15 34 34 25 35 35 26 36 36 27 37 37 28 38 38 25 39 39 26 40 40 23 41 41 24 42 42 28 43 43 27 44 44 109.3565 121.4383 129.2052 109.3687 121.3878 129.2435 110.6404 124.8872 124.4724 104.9965 136.4347 118.5688 105.6379 136.1456 118.2165 118.2116 122.2368 119.5516 116.2782 115.9376 127.7842 118.2268 122.2188 119.5544 120.3641 118.3811 121.2549 120.3713 118.3788 121.2499 119.342 122.0931 118.5649 119.1294 121.6639 119.2067 121.7944 119.262 118.9436 118.4562 121.6291 119.9147 120.3327 119.331 120.3363 120.743 118.8934 120.3637 120.7474 118.8801 120.3725 122.5846 117.8922 119.5232 121.1727 118.8906 119.9367 121.1679 118.8931 119.939 120.7311 119.107 120.1619 120.7764 119.0847 120.1389 119.974 120.7417 119.2843 119.9655 120.7432 119.2913 120.1777 120.5899 119.2324 120.186 120.5859 119.228 120.1715 120.4657 119.3628 120.1707 120.4805 119.3488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 2 2 6 6 2 2 4 4 1 1 8 8 1 1 5 5 5 5 7 7 4 4 7 7 4 4 5 5 1 1 3 3 2 2 3 3 1 1 16 16 1 1 9 9 3 3 15 15 3 3 12 12 2 2 17 17 2 2 10 10 6 6 19 19 6 6 10 10 8 8 9 9 4 4 29 29 7 7 21 21 7 7 13 13 11 11 12 12 5 5 30 30 7 7 31 31 6 6 32 32 8 8 33 33 9 9 35 35 10 10 36 36 12 12 37 37 13 13 38 38 16 16 39 39 17 17 40 40 21 21 43 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 2 2 2 2 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 4 4 4 4 5 5 5 5 7 7 7 7 11 11 11 11 14 14 14 14 9 9 9 9 16 16 16 16 12 12 12 12 15 15 15 15 10 10 10 10 17 17 17 17 10 10 10 10 19 19 19 19 20 20 20 20 13 13 13 13 13 13 13 13 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 28 28 28 28 5 8 5 8 3 11 3 11 9 16 9 16 3 14 3 14 10 17 10 17 1 11 1 11 2 14 2 14 12 15 12 15 13 29 13 29 18 30 18 30 10 19 10 19 23 32 23 32 13 21 13 21 18 31 18 31 9 20 9 20 24 33 24 33 8 20 8 20 25 35 25 35 26 36 26 36 12 22 12 22 11 22 11 22 27 37 27 37 28 38 28 38 15 34 15 34 14 34 14 34 25 39 25 39 26 40 26 40 23 41 23 41 24 42 24 42 28 43 28 43 27 44 27 44 19 41 19 41 20 42 20 42 22 44 22 44 -0.0004 -179.9957 -179.9942 0.0105 -0.0019 179.9804 179.9913 -0.0264 -0.0075 179.9893 -180.0 -0.0031 0.0026 179.9965 179.9973 -0.0087 -0.0067 179.9898 179.9991 -0.0044 0.0036 -179.9825 179.9991 0.013 -0.0038 -179.9991 -179.9994 0.0054 -0.013 179.9913 179.9819 -0.0138 -179.9838 0.0213 -0.0033 -179.9981 -179.9848 0.0231 0.0086 -179.9835 0.0011 179.9999 -179.9958 0.003 -179.9933 0.0076 0.0035 -179.9956 0.0041 -179.993 179.9991 0.002 0.0083 -179.9892 -179.9868 0.0157 0.0003 179.9996 -179.9963 0.003 -179.9916 0.0097 0.0048 -179.9939 0.0024 -179.9969 -179.9964 0.0043 -0.0033 179.9982 179.9956 -0.003 -0.0043 179.9967 179.995 -0.0039 -0.005 179.9945 179.99 -0.0105 0.0046 -179.9949 -179.9982 0.0023 179.9977 -0.0012 0.0006 -179.9983 179.9958 -0.0055 -0.0047 179.994 -0.0139 179.9812 179.9783 -0.0266 0.0052 -179.9899 -179.9973 0.0076 -0.0098 179.9852 179.9893 -0.0157 -0.0115 179.983 179.9872 -0.0183 -0.0029 179.9933 179.9956 -0.0082 -0.0023 179.9933 179.9967 -0.0077 -0.0011 -179.9997 179.9977 -0.0008 0.0042 -179.9944 -179.9945 0.0069 0.0095 -179.9868 -179.9855 0.0182 0.0103 -179.9854 -179.9843 0.02 -0.0013 179.9974 179.9973 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 17061 LenP2D= 53856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.19D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01378 0.01461 0.01534 0.01552 0.01589 0.01626 0.01651 0.01667 0.01680 0.01695 0.01736 0.01754 0.01755 0.01768 0.01771 0.01814 0.01909 0.01945 0.01982 0.01986 0.01989 0.01990 0.01994 0.02007 0.02014 0.02052 0.02074 0.02074 0.02083 0.02094 0.02114 0.02115 0.02115 0.02142 0.02154 0.02156 0.02178 0.02208 0.02228 0.02233 0.02235 0.12721 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16039 0.16103 0.16198 0.21571 0.22000 0.22002 0.22026 0.22304 0.22560 0.22630 0.23477 0.23924 0.24452 0.24495 0.24622 0.24887 0.24961 0.25000 0.25000 0.25001 0.25052 0.27244 0.30810 0.32589 0.33550 0.34525 0.34592 0.34625 0.34658 0.34736 0.34773 0.34829 0.34875 0.34933 0.34940 0.34945 0.34952 0.34967 0.34978 0.34994 0.35425 0.35756 0.35977 0.36694 0.37146 0.37589 0.38674 0.38931 0.39544 0.39750 0.39942 0.40020 0.40300 0.41427 0.41476 0.41949 0.42120 0.42567 0.42711 0.43090 0.44551 0.44824 0.45961 0.47001 0.47467 0.47542 0.48245 0.48785 0.48810 0.49350 0.50228 0.53086 RFO step: Lambda=-3.94002388D-06. 1 2 0.00113128 0.00000061 0.00000040 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 2.68432 2.80787 2.73455 2.81443 2.73356 2.73740 2.70442 2.66644 2.62681 2.65934 2.73388 2.70554 2.76506 2.70504 2.73435 2.70599 2.77264 2.69994 2.70001 2.74323 2.06640 2.73646 2.69239 2.70253 2.70083 2.06365 2.65559 2.06879 2.64204 2.05916 2.64216 2.05869 2.07062 2.64517 2.06608 2.64543 2.06611 2.65174 2.06920 2.64628 2.07242 2.68794 2.07012 2.68758 2.07004 2.06993 2.07002 2.69088 2.07022 2.06968 1.89168 2.11414 2.27736 1.89653 2.11301 2.27365 1.92812 2.17913 2.17593 1.85286 2.37938 2.05095 1.85558 2.37763 2.04998 2.07441 2.13893 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Displacement|RMS Displacement| 0.000712 0.000092 0.007332 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.623850e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 2 4 6 5 8 4 5 7 11 14 9 16 12 15 10 17 10 19 20 13 29 13 21 22 18 30 18 31 23 32 24 33 34 25 35 26 36 27 37 28 38 25 39 26 40 41 42 28 43 44 1.4205 1.4859 1.4471 1.4893 1.4465 1.4486 1.4311 1.411 1.39 1.4073 1.4467 1.4317 1.4632 1.4314 1.447 1.4319 1.4672 1.4287 1.4288 1.4517 1.0935 1.4481 1.4248 1.4301 1.4292 1.092 1.4053 1.0948 1.3981 1.0897 1.3982 1.0894 1.0957 1.3998 1.0933 1.3999 1.0933 1.4032 1.095 1.4003 1.0967 1.4224 1.0955 1.4222 1.0954 1.0954 1.0954 1.424 1.0955 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 2 2 4 1 1 5 4 4 5 1 1 3 2 2 3 1 1 9 3 3 12 2 2 10 6 6 10 8 8 9 4 4 13 7 7 13 11 11 12 5 5 18 7 7 18 6 6 23 8 8 24 14 14 15 9 9 25 10 10 26 12 12 27 13 13 28 16 16 25 17 17 26 19 19 23 20 20 24 21 21 28 22 22 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 6 6 5 8 8 5 7 7 3 11 11 3 14 14 9 16 16 12 15 15 10 17 17 10 19 19 9 20 20 13 29 29 13 21 21 12 22 22 18 30 30 18 31 31 23 32 32 24 33 33 15 34 34 25 35 35 26 36 36 27 37 37 28 38 38 25 39 39 26 40 40 23 41 41 24 42 42 28 43 43 27 44 44 108.3854 121.1315 130.4831 108.6631 121.0664 130.2705 110.4733 124.8551 124.6716 106.1611 136.3283 117.5106 106.3171 136.228 117.4549 118.8547 122.5516 118.5937 117.4019 116.5108 126.0874 118.9006 122.4779 118.6216 120.0284 118.3737 121.5979 120.0185 118.3478 121.6337 120.5526 123.1285 116.3189 118.214 123.1476 118.6384 121.4658 119.5235 119.0107 119.1041 123.1016 117.7943 119.9082 120.8088 119.2829 121.676 119.6204 118.7036 121.663 119.6318 118.7052 122.3504 118.4401 119.2095 121.8498 119.872 118.2783 121.8368 119.9021 118.2611 121.2275 119.6062 119.1663 121.1825 118.7358 120.0817 119.7662 120.1291 120.1047 119.7464 120.1433 120.1103 119.7406 120.1184 120.1411 119.7845 120.0796 120.136 120.2035 119.9911 119.8054 119.7374 120.3191 119.9436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 4 4 6 6 2 2 6 6 2 2 4 4 1 1 8 8 1 1 5 5 5 5 7 7 4 4 7 7 4 4 5 5 1 1 3 3 2 2 3 3 1 1 16 16 1 1 9 9 3 3 15 15 3 3 12 12 2 2 17 17 2 2 10 10 6 6 19 19 6 6 10 10 8 8 9 9 4 4 29 29 7 7 21 21 7 7 13 13 11 11 12 12 5 5 30 30 7 7 31 31 6 6 32 32 8 8 33 33 9 9 35 35 10 10 36 36 12 12 37 37 13 13 38 38 16 16 39 39 17 17 40 40 21 21 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 2 2 2 2 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 4 4 4 4 5 5 5 5 7 7 7 7 11 11 11 11 14 14 14 14 9 9 9 9 16 16 16 16 12 12 12 12 15 15 15 15 10 10 10 10 17 17 17 17 10 10 10 10 19 19 19 19 20 20 20 20 13 13 13 13 13 13 13 13 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 28 28 28 5 8 5 8 3 11 3 11 9 16 9 16 3 14 3 14 10 17 10 17 1 11 1 11 2 14 2 14 12 15 12 15 13 29 13 29 18 30 18 30 10 19 10 19 23 32 23 32 13 21 13 21 18 31 18 31 9 20 9 20 24 33 24 33 8 20 8 20 25 35 25 35 26 36 26 36 12 22 12 22 11 22 11 22 27 37 27 37 28 38 28 38 15 34 15 34 14 34 14 34 25 39 25 39 26 40 26 40 23 41 23 41 24 42 24 42 28 43 28 43 27 44 27 44 19 41 19 41 20 42 20 42 22 44 22 -0.003 179.9923 180.0013 -0.0033 -0.0009 -180.0 179.9942 -0.0048 0.0042 -179.9976 -179.9904 0.0078 0.0058 -179.9933 -179.989 0.0119 0.0009 -179.9972 179.9951 -0.003 0.0047 -179.9961 -179.9938 0.0054 -0.0065 179.9928 179.9921 -0.0086 0.0039 -179.9958 -179.9944 0.0059 179.991 -0.0038 -0.0079 179.9972 -179.9966 0.0063 0.0044 -179.9928 -0.0027 179.9969 179.999 -0.0015 -179.9962 0.0036 0.0021 -179.9981 -0.0104 179.9861 179.9893 -0.0142 0.001 180.0 -179.9987 0.0002 0.0005 -179.9983 179.9987 -0.0002 179.9982 -0.0007 0.0001 -179.9988 0.0004 179.9992 -179.9991 -0.0003 -0.0003 179.9993 179.9992 -0.0012 0.0 179.9995 -179.9988 0.0007 0.0013 -179.9933 179.9965 0.0019 0.0082 -179.9972 -179.9885 0.0061 -179.9996 -0.0017 -0.0031 179.9948 179.9898 -0.0066 -0.0049 179.9987 0.0021 -179.9985 -180.0006 -0.0012 -0.0049 179.9957 179.9961 -0.0033 -0.0009 179.9985 179.9993 -0.0013 0.0001 -180.0001 179.999 -0.0011 0.0015 -179.9986 -179.9981 0.0018 0.0002 -179.9996 -179.9993 0.0009 -0.0014 179.9989 -179.9993 0.001 0.0005 -179.998 179.9969 -0.0016 -0.0009 179.9992 179.9997 -0.0002 -0.0003 179.9996 179.9999 -0.0003 0.0027 -179.9988 -179.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.29959999999977 AuxInfo=1/0/N:28,27,26,25,24,23,18,22,21,20,19,17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s3;s2;s6;s8s9;s4;s7;s11s12;s5;s7;s6;s8;s14s15;s9;s10;s12;s13;s16;s17;s19s23;s20s24;s21;s22s27;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.396837 0.000000 2.331301 2.322472 0.000000 1.480421 2.348105 1.458138 0.000000 2.348417 1.480586 1.434207 2.378544 0.000000 1.434898 2.470002 3.741115 2.633640 3.717509 0.000000 3.680655 3.670145 1.388836 2.524205 2.498132 5.052526 0.000000 2.469555 1.435085 3.730100 3.717105 2.634375 2.892684 5.037171 0.000000 2.449576 2.835205 4.727871 3.873482 4.298297 1.419682 6.104843 2.496205 0.000000 2.834645 2.449911 4.723421 4.297644 3.874133 2.496134 6.098385 1.419659 1.457262 0.000000 2.633396 3.691512 2.419082 1.355019 3.637701 3.373953 2.900934 5.024477 4.763783 5.447595 0.000000 4.304587 4.699731 2.418183 2.870491 3.781382 5.492978 1.457998 6.127573 6.737373 7.007594 2.516413 0.000000 3.887215 4.686537 2.765928 2.427040 4.190562 4.799577 2.484696 6.101878 6.163916 6.719019 1.456229 1.423735 0.000000 3.711793 2.650089 2.411607 3.659742 1.375851 5.043659 2.871602 3.384275 5.463563 4.775412 4.813351 4.322693 5.082690 0.000000 4.675311 4.264418 2.385514 3.773389 2.825623 6.104328 1.424978 5.446282 6.975315 6.695154 4.316727 2.588858 3.842072 2.463654 0.000000 2.501761 3.778046 4.506889 3.129812 4.841956 1.422225 5.651195 4.314812 2.455585 3.793386 3.291839 5.736366 4.731031 6.211383 6.881573 0.000000 3.777617 2.501683 4.488729 4.841664 3.130490 4.314785 5.623931 1.422197 3.793424 2.455576 6.190882 6.894248 7.109023 3.293247 5.681708 5.736818 0.000000 4.669590 3.864462 2.732420 4.181692 2.405654 6.083866 2.437660 4.773801 6.697227 6.138916 5.060250 3.823396 4.912683 1.423844 1.384998 7.094455 4.703337 0.000000 3.745913 4.258374 6.069463 5.070381 5.717939 2.441785 7.426503 3.801314 1.423321 2.510336 5.754707 7.934326 7.202246 6.884263 8.362306 2.797725 4.965884 8.119112 0.000000 4.257867 3.746231 6.062571 5.717350 5.071107 3.801286 7.415905 2.441783 2.510320 1.423374 6.868555 8.392463 8.140805 5.762576 7.887852 4.965877 2.797726 7.175771 2.934152 0.000000 5.720096 6.050806 3.733861 4.285851 4.999752 6.902183 2.510342 7.463914 8.154171 8.399698 3.798743 1.416807 2.450093 5.284752 3.075831 7.077314 8.129732 4.455653 9.343967 9.772162 0.000000 5.102680 6.035293 4.185738 3.711524 5.609256 5.800637 3.779719 7.427274 7.211074 7.927075 2.481481 2.449374 1.419814 6.484249 5.034171 5.424163 8.490836 6.214267 8.097968 9.348926 2.802205 0.000000 3.757469 4.904670 5.869917 4.507450 6.102418 2.434676 7.029622 5.147973 2.827571 4.284827 4.601170 7.082784 6.009523 7.453024 8.250307 1.378561 6.534747 8.411612 2.422665 5.170891 8.399769 6.553781 0.000000 4.904236 3.757502 5.852634 6.102078 4.508115 5.148008 7.002443 2.434688 4.284930 2.827674 7.433281 8.264210 8.427408 4.600094 7.026968 6.534814 1.378541 5.981681 5.170993 2.422775 9.507757 9.790665 7.112471 0.000000 4.247418 5.098570 6.542465 5.325179 6.473365 2.812879 7.819699 4.937511 2.441345 3.775679 5.695141 8.084302 7.143173 7.745190 8.914629 2.419652 6.205774 8.866982 1.379178 4.313330 9.453839 7.825415 1.415697 6.518649 0.000000 5.097979 4.247501 6.529964 6.472784 5.325801 4.937420 7.800068 2.812767 3.775632 2.441325 7.727340 8.936776 8.886020 5.697822 8.031881 6.205718 2.419547 7.115464 4.313320 1.379169 10.259316 10.177351 6.518520 1.415715 5.692496 0.000000 6.573936 7.112356 4.851171 5.094922 6.205361 7.599526 3.774849 8.545321 8.936861 9.357292 4.274688 2.433656 2.818784 6.614080 4.457997 7.529005 9.325712 5.835738 10.015834 10.761291 1.383015 2.422487 8.768315 10.697074 9.947222 11.357556 0.000000 6.312443 7.105551 5.033514 4.862309 6.462478 7.120274 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4.320776 8.622683 8.629578 9.261591 3.781181 2.858263 2.465772 7.192040 5.315263 6.897009 9.595865 6.653539 9.561519 10.689661 2.450949 1.400349 8.041290 10.955775 9.319760 11.456924 1.423952 0.000000 3.064382 4.352844 3.449743 2.188465 4.552383 3.363053 3.989450 5.560545 4.806640 5.742366 1.093491 3.486574 2.170392 5.822436 5.415633 2.846374 6.853265 6.156496 5.567664 7.137613 4.640825 2.654395 4.020835 8.031808 5.268308 8.156427 4.868705 4.052448 0.000000 4.372038 3.081260 3.444871 4.566768 2.202607 5.578695 3.974186 3.372848 5.756102 4.816155 5.817823 5.434172 6.186222 1.092036 3.445943 6.872860 2.845527 2.165817 7.150236 5.571407 6.383461 7.604439 8.049814 4.014654 8.171873 5.265258 7.744643 8.284065 6.750303 0.000000 5.763625 5.409133 3.424566 4.718904 3.960138 7.194074 2.202900 6.605081 8.140390 7.885275 5.036502 2.864265 4.288653 3.463401 1.094754 7.901809 6.806074 2.162928 9.519241 9.074573 2.827708 5.282045 9.298717 8.149951 10.036772 9.200483 4.183975 5.249984 6.110090 4.324688 0.000000 2.762352 4.175674 4.315863 2.868664 4.958047 2.186161 5.284741 4.989793 3.465140 4.704659 2.619237 5.146915 3.974397 6.357416 6.628305 1.089661 6.408141 7.055278 3.900422 5.973124 6.415694 4.509160 2.146027 7.362484 3.420898 7.175328 6.737490 5.909468 1.875003 7.088397 7.486091 0.000000 4.174194 2.760897 4.292055 4.948997 2.862048 4.989801 5.255458 2.186294 4.704919 3.465657 6.330427 6.637996 7.065643 2.608985 5.089037 6.407969 1.089414 3.954533 5.973151 3.900599 7.784472 8.488962 7.362250 2.145901 7.175559 3.420381 9.070330 9.385719 7.066774 1.869279 6.065701 6.901530 0.000000 5.761987 4.837298 3.858048 5.297639 3.428641 7.169066 3.445292 5.592972 7.712092 7.025269 6.165122 4.735389 5.941909 2.175981 2.162934 8.238098 5.290923 1.095727 9.140551 7.942870 5.165536 7.200157 9.563442 6.470369 9.970440 7.721388 6.562861 7.468916 7.242352 2.460263 2.475467 8.145822 4.327638 0.000000 4.675562 4.959131 6.968936 6.082695 6.448274 3.465912 8.369255 4.196624 2.189223 2.758586 6.883598 8.997067 8.318761 7.539214 9.226374 3.903940 5.132646 8.853047 1.093321 2.625218 10.419588 9.257020 3.422367 5.052043 2.145868 3.960030 11.152450 10.624940 6.650274 7.569447 10.307350 4.993329 6.180069 9.714913 0.000000 4.959272 4.676153 6.965469 6.444841 6.084704 4.197628 8.364736 3.466147 2.759883 2.189598 7.526072 9.265620 8.872183 6.891211 8.950663 5.133203 3.904364 8.299386 2.626146 1.093341 10.676756 10.005440 5.052504 3.422568 3.960609 2.145818 11.604302 11.300809 7.560554 6.654732 10.044568 6.180887 4.993504 9.007084 1.921907 0.000000 6.373017 6.486147 4.171801 5.004541 5.241862 7.667218 2.779233 7.859568 8.864102 8.948646 4.706799 2.184112 3.466361 5.218973 2.774329 8.005300 8.366401 4.147013 10.124767 10.273652 1.094976 3.919357 9.372951 9.757401 10.358909 10.639386 2.160020 3.438260 5.615560 6.216862 2.154530 7.326022 7.793195 4.623527 11.047884 11.137146 0.000000 5.299273 6.426745 4.847822 4.075637 6.216405 5.748548 4.676584 7.757319 7.192774 8.086592 2.689670 3.469534 2.180823 7.240392 6.004899 5.127204 8.947491 7.126526 7.911063 9.496376 3.921161 1.096676 6.114369 10.211107 7.466854 10.459212 3.439794 2.168685 2.386182 8.288112 6.317294 4.062509 8.985040 8.115814 9.000882 9.945437 5.016033 0.000000 4.688529 5.941816 6.657166 5.239484 7.047494 3.461203 7.724918 6.270159 3.954858 5.422073 5.082236 7.611812 6.387819 8.448452 9.031287 2.166167 7.672990 9.324333 3.433334 6.292328 8.851162 6.704665 1.095461 8.282167 2.187773 7.670984 9.058638 8.078207 4.225159 9.015195 9.927583 2.471327 8.415785 10.395235 4.323269 6.059423 9.785797 6.019555 0.000000 5.940689 4.687567 6.636443 7.039401 5.234365 6.270503 7.697933 3.461424 5.422753 3.955540 8.423900 9.045419 9.336955 5.070619 7.553841 7.673020 2.166340 6.368664 6.292648 3.433699 10.235076 10.735214 8.282123 1.095416 7.671281 2.187626 11.496519 11.726315 8.996324 4.213385 8.509151 8.416040 2.471513 6.584183 6.058861 4.323200 10.264638 11.113405 9.377581 0.000000 5.398310 6.235677 7.707087 6.477100 7.629436 3.951487 8.994473 5.966467 3.460984 4.694249 6.802276 9.241418 8.230900 8.922858 10.115020 3.432165 7.169083 10.066221 2.167458 5.002699 10.599226 8.828291 2.188078 7.352778 1.095358 6.381640 11.041362 10.227751 6.196431 9.207482 11.128871 4.323190 8.124512 11.052100 2.467415 4.389321 11.412669 8.294605 2.521871 8.405691 0.000000 6.234256 5.397251 7.693473 7.622553 6.474576 5.966296 8.977017 3.950931 4.694461 3.460799 8.902788 10.141620 10.081810 6.798780 9.186351 7.168519 3.431918 8.210274 5.002623 2.167210 11.473602 11.371881 7.352202 2.187896 6.381338 1.095410 12.591118 12.546604 9.192788 6.191095 10.233362 8.124187 4.322829 8.650435 4.388558 2.466655 11.715656 11.515050 8.405229 2.521694 6.855965 0.000000 7.719287 8.210143 5.901453 6.236024 7.205338 8.778832 4.706332 9.649662 10.138439 10.529407 5.393984 3.453976 3.942671 7.474459 5.149625 8.719523 10.384091 6.552075 11.224331 11.929313 2.169354 3.433064 9.961736 11.780945 11.158975 12.499623 1.095515 2.185993 5.943419 8.526087 4.638205 7.816158 9.953795 7.100828 12.244722 12.669878 2.484494 4.342600 10.111009 12.403629 12.126850 13.593586 0.000000 7.311789 8.197700 6.164868 5.897453 7.594251 8.020990 5.415997 9.619464 9.462831 10.185301 4.658608 3.953460 3.458363 8.285958 6.390262 7.565225 10.635558 7.739667 10.305090 11.613641 3.440533 2.170016 8.608231 11.983801 9.943899 12.434987 2.187247 1.095227 4.738466 9.377927 6.266505 6.525479 10.456284 8.536020 11.384765 12.174342 4.337180 2.502930 8.516961 12.776645 10.792117 13.519329 2.515164 0.000000 0.3238215 0.1287719 0.0921337 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= 299 299 299 299 299 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 16972 LenP2D= 53481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.70D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 297 297 297 297 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1074.86779773934 -1074.97960598445 -0.111808245107 -1075.15116567837 -0.171559693919 -1075.14799559856 0.003170079805 -1075.17414634053 -0.026150741973 -1075.17521127664 -0.001064936109 -1075.17534099541 -0.000129718765 -1075.17541595395 -0.000074958540 -1075.17531334793 0.000102606019 -1075.17514121512 0.000172132813 -1075.17488063992 0.000260575199 -1075.17504518864 -0.000164548723 -1075.17493672609 0.000108462546 -1075.17505378510 -0.000117059009 -1075.17506112040 -0.000007335300 -1075.17506112867 -0.000000008265 -1075.17506113066 -0.000000001990 -1075.17506113083 -0.000000000169 -1075.17506113106 -0.000000000231 -1075.17506113104 0.000000000020 -1075.17506113 20 1.070734408279e+03 -7.027296910413e+03 2.615608024276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70312027e-01 3.32348903e-02 1.35007723e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007341620 0.012108266 -0.000057407 0.001074144 -0.012843576 0.000063053 0.014166317 0.006774265 -0.000038576 0.021159519 -0.030104848 0.000097914 -0.000199070 0.027451952 -0.000103906 -0.009834284 -0.001962534 0.000029080 -0.002869054 0.002804197 0.000003295 -0.009591202 -0.003999625 0.000011088 0.012370090 -0.000395533 -0.000021833 0.009954848 0.007775948 -0.000024259 -0.020638295 0.014530760 -0.000034148 -0.002974391 -0.015457672 0.000043338 0.009476494 0.013947053 -0.000048421 0.000728968 -0.017479902 0.000062146 -0.014425795 0.006148799 -0.000010057 -0.012328353 -0.004728715 0.000029561 -0.013275248 -0.003650672 0.000024918 0.007473169 -0.013158418 0.000034038 0.006745089 -0.012563875 0.000039407 -0.001802300 0.014200503 -0.000051501 0.005756160 -0.008701491 0.000018349 0.007295497 0.004696208 -0.000022647 0.003650100 0.011710455 -0.000043726 0.010006435 -0.007404259 0.000016859 0.001658122 0.013363480 -0.000047098 0.008926437 -0.010117653 0.000025667 -0.012308306 0.002925612 0.000002190 -0.011725588 0.004667316 -0.000001895 -0.005273042 0.001003969 0.000009128 -0.003715506 -0.003727894 0.000004522 -0.003142939 -0.004169431 0.000014219 0.004548154 0.002224296 -0.000018836 0.005246913 0.001001045 -0.000001614 -0.001503707 -0.003586311 0.000021804 0.000718309 0.003192209 -0.000008121 0.002469463 -0.002200429 0.000003116 -0.001966507 -0.002662169 0.000008971 0.001711106 0.004181543 -0.000018226 -0.002109882 0.004202175 -0.000002833 0.000721578 -0.004624878 0.000004155 0.003589591 0.002870273 -0.000020050 0.004587744 -0.000239151 0.000003924 -0.004288074 -0.001474458 0.000008292 -0.002721087 0.003473171 -0.000003882 0.030104848 0.007530368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.18484068598 -1075.18496084574 -0.000120159761 -1075.18489445407 0.000066391670 -1075.18490043912 -0.000005985048 -1075.18489932419 0.000001114935 -1075.18490326972 -0.000003945529 -1075.18495019154 -0.000046921821 -1075.18497403042 -0.000023838882 -1075.18498752646 -0.000013496039 -1075.18499498250 -0.000007456038 -1075.18499260459 0.000002377903 -1075.18498975499 0.000002849605 -1075.18499504740 -0.000005292412 -1075.18499691469 -0.000001867291 -1075.18499506704 0.000001847654 -1075.18498945771 0.000005609328 -1075.18498292040 0.000006537303 -1075.18474499910 0.000237921304 -1075.18486015553 -0.000115156428 -1075.18486014073 0.000000014801 -1075.18486016393 -0.000000023198 -1075.18486016749 -0.000000003566 -1075.18486016863 -0.000000001133 -1075.18486016872 -0.000000000095 -1075.18486016868 0.000000000036 -1075.18486017 25 1.069597959349e+03 -6.980001200977e+03 2.592627804996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.925878 -9.924797 -9.921210 -9.921103 -9.921094 -9.920872 -9.920465 -9.919922 -9.919464 -9.918415 -9.917615 -9.917472 -9.914768 -9.913918 -9.912679 -9.912658 -9.912327 -9.912278 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0.170551 0.175575 0.180492 0.191936 0.199271 0.201875 0.204273 0.209087 0.213795 0.215499 0.218356 0.221044 0.226382 0.238233 0.241281 0.247759 0.248081 0.257252 0.262511 0.263107 0.264313 0.269214 0.269667 0.275755 0.282610 0.283087 0.289696 0.292416 0.300328 0.305236 0.305405 0.312122 0.314846 0.318515 0.319552 0.321738 0.332454 0.332780 0.336054 0.347459 0.347601 0.351807 0.355381 0.355477 0.358049 0.364366 0.366196 0.367702 0.371171 0.373225 0.379794 0.380169 0.382012 0.383601 0.386551 0.397449 0.401783 0.402058 0.404928 0.409405 0.412650 0.416381 0.421398 0.422683 0.424804 0.433095 0.438486 0.443137 0.449046 0.453981 0.457708 0.459431 0.470283 0.480424 0.488538 0.490721 0.496102 0.501298 0.503265 0.517458 0.520832 0.537084 0.545689 0.558471 0.566051 0.570990 0.575159 0.576701 0.578708 0.586026 0.597856 0.606100 0.609443 0.616492 0.618704 0.634911 0.635802 0.644531 0.647024 0.659244 0.663415 0.664386 0.673735 0.682605 0.692624 0.705119 0.711499 0.718715 0.761660 0.773312 0.790066 0.816687 0.833965 0.845548 0.868101 0.875822 0.915412 0.925095 0.937335 0.952124 0.953826 0.958271 0.962298 0.975071 0.979319 0.983100 0.991237 1.001201 1.002586 1.011141 1.014581 1.018838 1.037761 1.060999 1.080312 1.099798 1.114819 1.130061 1.141457 1.145278 1.153621 1.165904 1.175621 1.196277 1.204569 1.225867 1.239009 1.243465 1.250258 1.257041 1.274682 1.281246 1.286274 1.317185 1.353101 1.362492 1.373814 1.400335 1.430020 1.436728 1.485023 1.503976 1.565382 1.586706 22.228418 22.417706 22.461513 22.467566 22.504076 22.530083 22.567979 22.570635 22.600205 22.602559 22.612384 22.630836 22.647210 22.652116 22.678244 22.689741 22.696260 22.721144 22.729122 22.749189 22.767710 22.772548 22.783622 22.798036 22.805350 22.820418 22.848739 22.858134 15.953199 15.953254 15.952934 15.952079 15.953198 15.953026 15.953040 15.951781 15.952578 15.952194 15.951936 15.952152 15.954415 15.955348 15.954156 15.954258 15.955193 15.955504 15.954089 15.954829 15.954745 15.955121 15.955206 15.953752 15.953881 15.953373 15.953367 15.948997 1.464206 1.474727 1.490418 1.495889 1.513712 1.532127 1.564468 1.599238 1.579751 1.620219 1.680289 1.666573 1.673397 1.657598 1.579448 1.493872 1.429589 1.487631 1.475552 1.569157 1.443515 1.480182 1.475948 1.175000 1.322737 1.247310 1.264009 1.348269 1.169502 1.406014 1.391096 1.326906 1.395580 1.329896 1.341081 1.355768 1.443280 0.879505 1.320797 1.436422 1.358104 1.477890 0.912972 1.411259 1.416155 0.957535 1.424087 0.962445 1.411285 1.433282 1.010714 1.579076 1.510776 1.584527 1.570060 1.051963 1.085906 1.113278 1.134657 1.149079 1.217661 1.217212 1.240283 1.270492 1.387749 1.381305 1.388417 1.473572 1.419628 1.413432 1.513227 1.534930 1.590592 1.721510 1.237594 1.235609 1.672260 1.227957 1.740822 1.245878 1.179858 1.219257 1.161032 1.191721 1.161994 1.287792 1.235911 1.247087 1.147368 1.898414 1.926329 1.467802 1.389977 1.076780 1.229446 1.244777 1.133795 1.405801 1.472904 1.131013 1.225306 1.390045 1.285930 1.163029 1.517571 1.148597 1.311305 1.561065 1.291948 1.551144 1.680177 1.290153 1.430623 1.625777 1.390453 1.333941 1.739448 1.315814 1.326439 1.626208 1.616062 1.361975 1.656074 1.678115 1.670605 1.332631 1.375915 2.054923 1.378474 1.916257 1.676605 1.446921 1.657245 1.887482 1.715193 1.448568 1.874020 1.659343 1.427646 1.781819 1.863917 1.916641 2.096281 1.487736 2.029008 1.477844 1.957630 2.003084 2.134444 1.470566 2.163218 2.115205 1.485783 2.100087 2.163814 2.362769 2.150330 2.046871 1.503779 2.155340 1.518703 2.051913 1.507117 2.134839 1.523415 2.486842 1.528565 2.246680 2.294215 2.317434 1.527344 2.140564 1.554610 1.537239 2.326558 2.327704 1.562639 2.262731 2.305569 2.257741 1.589726 1.936335 2.738882 3.013181 2.817762 2.143072 2.826156 2.521402 1.593674 2.670327 2.256883 2.474142 2.728323 2.890445 1.618469 3.331070 2.458519 2.536600 3.276013 2.720006 2.474501 2.444794 2.268152 2.279874 2.460720 2.433980 2.370612 2.488274 2.584929 2.681545 2.881248 2.833281 2.902125 2.805638 2.955575 2.825877 2.917538 2.836862 2.850189 2.790224 2.923803 2.909088 2.836292 2.721121 2.648101 2.647895 2.696464 2.825868 2.783571 2.649599 2.849314 2.686246 2.877741 2.741647 2.631111 2.659142 2.860844 2.907648 3.077202 2.924753 2.934034 3.060610 3.029481 2.952388 3.104805 3.146339 3.191483 3.119296 2.910723 2.869372 2.890956 2.870265 2.866314 2.902572 2.937365 2.959694 57.415191 57.408167 57.406565 57.406210 57.410500 57.414803 57.401538 57.401817 57.409361 57.400750 57.415395 57.409747 57.409597 57.404788 57.401646 57.406581 57.411728 57.403030 57.395341 57.399506 57.399886 57.399199 57.384102 57.389181 57.390289 57.396673 57.388050 57.387038 1.069597959349D+03 PT4555.700S 2017-10-18T14:43:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.156424 -0.135070 -0.786390 0.416487 0.377854 0.419603 0.448184 0.401456 0.231966 0.217493 -0.730569 0.255927 0.557543 -0.383844 -0.435308 -0.408183 -0.418082 -0.271849 -0.381572 -0.379580 -0.389421 -0.503844 -0.298597 -0.290571 -0.287345 -0.288430 -0.262352 -0.251887 0.235973 0.231720 0.230130 0.228171 0.226386 0.226080 0.229492 0.229813 0.234980 0.252765 0.234712 0.235163 0.234059 0.234368 0.234520 0.234473 0.00000 -9.92087 -9.92046 -9.91992 -9.91946 -9.91842 -9.91762 -9.91747 -9.91477 -9.91392 -9.91268 -9.91266 -9.91233 -9.91228 -9.91205 -9.90848 -9.90821 -9.90804 -9.90789 -9.90694 -9.90678 -9.90589 -9.90576 -9.90404 -0.82558 -0.80165 -0.78368 -0.77265 -0.75628 -0.73462 -0.71327 -0.70299 -0.69425 -0.69060 -0.66181 -0.65899 -0.65382 -0.64418 -0.58745 -0.58538 -0.57386 -0.55942 -0.55319 -0.54342 -0.52682 -0.51991 -0.49369 -0.48602 -0.47626 -0.46263 -0.45109 -0.44199 -0.43633 -0.42307 -0.41836 -0.41385 -0.39698 -0.39206 -0.38713 -0.38417 -0.38011 -0.37941 -0.37728 -0.37565 -0.36573 -0.35758 -0.35631 -0.34974 -0.33304 -0.33132 -0.32525 -0.32240 -0.32150 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5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17431 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0.06024 0.07643 0.24696 1.17440 0.81408 0.75270 0.54660 0.93759 0.91714 0.75319 0.13921 -0.00028 0.24637 1.17441 0.81409 0.75414 0.54191 0.94131 0.91262 0.74930 0.14548 -0.02422 0.24568 1.17440 0.81412 0.75322 0.53975 0.93088 0.92324 0.75411 0.06338 0.05257 0.24456 0.51987 0.24405 0.52063 0.24757 0.51756 0.25400 0.52359 0.24114 0.52289 0.24314 0.51616 0.26098 0.52025 0.24961 0.52021 0.24924 0.51822 0.25013 0.51711 0.23401 0.51636 0.25399 0.51627 0.25354 0.51618 0.25364 0.51616 0.25343 0.51587 0.25373 0.51594 0.25234 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 C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.179338 -0.158588 -0.680533 0.402702 0.369228 0.423880 0.421556 0.398859 0.228966 0.216288 -0.748974 0.256291 0.557617 -0.389596 -0.434316 -0.427115 -0.433562 -0.260519 -0.383650 -0.382220 -0.381559 -0.500372 -0.284042 -0.276940 -0.280319 -0.281004 -0.254715 -0.250218 0.236074 0.231801 0.228434 0.235273 0.233975 0.222857 0.230148 0.230550 0.231652 0.248877 0.229655 0.230190 0.230179 0.230408 0.230403 0.231718 0.00000 -2.39269909e-01 2.11233689e-02 -2.39033904e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6082 0.0537 -0.0001 0.6105 -131.2198 -134.2983 -172.6848 -0.3512 -0.0390 -0.1256 14.8478 11.7693 -26.6172 -0.3512 -0.0390 -0.1256 -15.3149 -4.0947 1.6321 -1.1697 0.4394 0.3720 -0.8539 -1.8222 0.4250 -0.0041 -9240.6756 -3869.5352 -195.3014 -24.3664 3.4302 1.3556 4.1394 6.1543 7.9843 -2196.5759 -2048.2450 -871.1747 0.5268 1.3399 -0.3303 0 -1075.1848602 9.979E-9 1.03E-4 11.0390057,8.7502218,-19.7892276,-0.261099,-0.0290201,-0.0933745 C01 [X(C28H16)] -0.2392699 0.0211234 -0.0000239 @ -0.000017870 0.000138613 -0.000000854 0.000134225 -0.000105537 0.000000350 -0.000283723 -0.000191439 -0.000000060 -0.000028846 0.000268275 0.000000151 0.000084754 -0.000074322 -0.000000835 -0.000158543 0.000063473 0.000000077 0.000058459 -0.000075118 0.000000040 -0.000122571 -0.000196988 0.000001251 -0.000013410 0.000202456 0.000000129 0.000123536 -0.000160813 0.000000179 0.000085089 0.000004823 0.000000046 -0.000139926 0.000069069 -0.000000304 -0.000102948 0.000153674 -0.000000341 -0.000071946 -0.000072978 0.000000616 0.000134775 -0.000092960 -0.000000536 0.000020415 -0.000071196 0.000000144 -0.000038907 0.000079877 -0.000000581 0.000024160 0.000022401 -0.000000126 0.000009262 0.000081829 0.000000256 0.000046256 -0.000058501 -0.000000216 0.000206730 0.000012482 -0.000000273 0.000070429 -0.000078133 0.000000223 0.000319819 0.000046810 0.000000356 0.000276604 0.000142193 -0.000001250 -0.000223392 0.000248455 -0.000000006 -0.000033721 -0.000348995 0.000001334 -0.000120308 0.000267060 -0.000000686 -0.000151504 -0.000149867 0.000000810 0.000079648 -0.000149073 0.000000368 0.000016860 0.000145968 -0.000001187 0.000051072 -0.000007971 -0.000000350 0.000093662 0.000069635 0.000001140 0.000048518 -0.000029380 -0.000001023 -0.000080814 0.000016043 -0.000001054 -0.000172864 0.000164243 -0.000000027 -0.000046070 -0.000248118 0.000001002 -0.000002296 0.000043536 -0.000000659 -0.000026307 -0.000037269 0.000000589 -0.000033866 -0.000059503 0.000000974 -0.000072584 0.000019206 -0.000000372 0.000007320 -0.000063729 0.000001045 -0.000035783 0.000044227 -0.000000532 0.000041451 -0.000024093 -0.000000108 0.000045157 -0.000008368 0.000000301 336.29959999999977 AuxInfo=1/0/N:28,27,26,25,24,23,18,22,21,20,19,17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s3;s2;s6;s8s9;s4;s7;s11s12;s5;s7;s6;s8;s14s15;s9;s10;s12;s13;s16;s17;s19s23;s20s24;s21;s22s27;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000192885 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C28H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.29959999999977 0 1 AuxInfo=1/0/N:28,27,26,25,24,23,18,22,21,20,19,17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s3;s2;s6;s8s9;s4;s7;s11s12;s5;s7;s6;s8;s14s15;s9;s10;s12;s13;s16;s17;s19s23;s20s24;s21;s22s27;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14166.inp" -scrdir="/scratch/" chk=000192885-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 000192885 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000103 0.005432 0.001293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.399205e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2242.5905438183 312 736 312 92 92 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 44 44 44 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 0 336.29959999999977 AuxInfo=1/0/N:28,27,26,25,24,23,18,22,21,20,19,17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s3;s2;s6;s8s9;s4;s7;s11s12;s5;s7;s6;s8;s14s15;s9;s10;s12;s13;s16;s17;s19s23;s20s24;s21;s22s27;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420482 0.000000 2.346130 2.337489 0.000000 1.485862 2.357324 1.448571 0.000000 2.364287 1.489331 1.431117 2.365725 0.000000 1.447062 2.497436 3.769669 2.663383 3.744052 0.000000 3.715309 3.706947 1.411021 2.534878 2.517253 5.100635 0.000000 2.496176 1.446535 3.758352 3.736836 2.663780 2.915076 5.088034 0.000000 2.491490 2.880077 4.781855 3.926591 4.349826 1.446706 6.180320 2.524006 0.000000 2.879284 2.491842 4.777509 4.344785 3.929116 2.523916 6.175237 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4.320777 8.622683 8.629577 9.261591 3.781181 2.858263 2.465772 7.192040 5.315263 6.897008 9.595865 6.653540 9.561519 10.689661 2.450950 1.400349 8.041290 10.955775 9.319761 11.456924 1.423952 0.000000 3.064382 4.352844 3.449742 2.188465 4.552382 3.363054 3.989450 5.560545 4.806640 5.742366 1.093491 3.486573 2.170391 5.822436 5.415632 2.846374 6.853265 6.156496 5.567665 7.137614 4.640824 2.654394 4.020836 8.031808 5.268309 8.156428 4.868704 4.052448 0.000000 4.372038 3.081259 3.444871 4.566767 2.202607 5.578696 3.974186 3.372847 5.756102 4.816155 5.817824 5.434172 6.186222 1.092036 3.445943 6.872861 2.845527 2.165817 7.150236 5.571407 6.383461 7.604439 8.049815 4.014653 8.171873 5.265258 7.744643 8.284065 6.750303 0.000000 5.763625 5.409132 3.424565 4.718903 3.960138 7.194074 2.202900 6.605080 8.140390 7.885275 5.036503 2.864265 4.288653 3.463401 1.094754 7.901808 6.806074 2.162929 9.519241 9.074573 2.827707 5.282045 9.298717 8.149951 10.036773 9.200484 4.183974 5.249984 6.110089 4.324688 0.000000 2.762353 4.175674 4.315864 2.868665 4.958047 2.186161 5.284741 4.989793 3.465139 4.704659 2.619237 5.146916 3.974397 6.357417 6.628305 1.089660 6.408140 7.055279 3.900422 5.973125 6.415694 4.509160 2.146027 7.362484 3.420898 7.175328 6.737490 5.909469 1.875005 7.088397 7.486091 0.000000 4.174193 2.760896 4.292055 4.948996 2.862048 4.989801 5.255458 2.186293 4.704919 3.465657 6.330427 6.637996 7.065643 2.608985 5.089037 6.407969 1.089414 3.954533 5.973151 3.900599 7.784472 8.488962 7.362250 2.145900 7.175559 3.420381 9.070329 9.385719 7.066773 1.869279 6.065701 6.901530 0.000000 5.761987 4.837298 3.858048 5.297639 3.428642 7.169066 3.445293 5.592971 7.712092 7.025269 6.165122 4.735390 5.941909 2.175981 2.162934 8.238099 5.290923 1.095727 9.140552 7.942870 5.165536 7.200157 9.563442 6.470368 9.970441 7.721388 6.562861 7.468916 7.242352 2.460263 2.475468 8.145823 4.327638 0.000000 4.675562 4.959131 6.968936 6.082694 6.448273 3.465911 8.369255 4.196624 2.189223 2.758586 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7.629436 3.951487 8.994472 5.966468 3.460984 4.694250 6.802275 9.241417 8.230900 8.922858 10.115020 3.432165 7.169083 10.066222 2.167458 5.002700 10.599226 8.828290 2.188077 7.352778 1.095357 6.381641 11.041362 10.227751 6.196431 9.207482 11.128871 4.323190 8.124512 11.052100 2.467415 4.389321 11.412669 8.294605 2.521870 8.405691 0.000000 6.234256 5.397250 7.693473 7.622552 6.474575 5.966295 8.977017 3.950931 4.694461 3.460798 8.902788 10.141620 10.081810 6.798780 9.186350 7.168519 3.431918 8.210274 5.002622 2.167209 11.473601 11.371880 7.352202 2.187896 6.381338 1.095409 12.591118 12.546604 9.192788 6.191095 10.233362 8.124187 4.322829 8.650435 4.388558 2.466655 11.715656 11.515050 8.405228 2.521695 6.855965 0.000000 7.719287 8.210143 5.901452 6.236025 7.205338 8.778832 4.706332 9.649661 10.138439 10.529407 5.393984 3.453976 3.942671 7.474459 5.149625 8.719523 10.384091 6.552075 11.224331 11.929313 2.169354 3.433064 9.961737 11.780945 11.158976 12.499624 1.095515 2.185994 5.943418 8.526087 4.638204 7.816159 9.953795 7.100829 12.244722 12.669878 2.484494 4.342599 10.111010 12.403629 12.126850 13.593585 0.000000 7.311789 8.197700 6.164868 5.897453 7.594251 8.020991 5.415997 9.619464 9.462830 10.185301 4.658608 3.953459 3.458363 8.285958 6.390262 7.565225 10.635558 7.739667 10.305090 11.613641 3.440533 2.170016 8.608232 11.983801 9.943899 12.434987 2.187247 1.095227 4.738466 9.377927 6.266504 6.525479 10.456284 8.536020 11.384764 12.174342 4.337179 2.502930 8.516961 12.776645 10.792117 13.519328 2.515164 0.000000 C28H16 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 0 336.29959999999977 AuxInfo=1/0/N:28,27,26,25,24,23,18,22,21,20,19,17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s3;s2;s6;s8s9;s4;s7;s11s12;s5;s7;s6;s8;s14s15;s9;s10;s12;s13;s16;s17;s19s23;s20s24;s21;s22s27;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3238214 0.1287719 0.0921337 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= 20100 NPrTT= 104832 LenC2= 16972 LenP2D= 53481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.70D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 297 297 297 297 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1074.89999535808 -1075.00354159289 -0.103546234814 -1075.15304674808 -0.149505155191 -1075.15132645036 0.001720297726 -1075.18348843374 -0.032161983379 -1075.18495821399 -0.001469780258 -1075.18510373179 -0.000145517794 -1075.18520002741 -0.000096295623 -1075.18526103579 -0.000061008375 -1075.18524563789 0.000015397897 -1075.18502326063 0.000222377263 -1075.18471428809 0.000308972537 -1075.18484698071 -0.000132692618 -1075.18476189445 0.000085086260 -1075.18485692422 -0.000095029776 -1075.18486186596 -0.000004941733 -1075.18486190752 -0.000000041562 -1075.18486190820 -0.000000000678 -1075.18486190846 -0.000000000261 -1075.18486190856 -0.000000000105 -1075.18486190854 0.000000000016 -1075.18486191 21 1.069597949617e+03 -6.980001129370e+03 2.592627774027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523340 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= 730000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 1.96D+03 2.87D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 3.56D+02 3.77D+00. 132 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 2.37D+00 1.06D-01. 132 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 8.27D-04 1.64D-03. 108 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.20D-07 2.91D-05. 24 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 3.72D-11 3.13D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.82D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 662 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 547.953 26.001 414.345 0.002 -0.003 109.154 1110.079 115.9211044 .249 0.004 -0.013 172.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8798S 2017-10-18T15:20:25.000+02:00 -9.92588 -9.92480 -9.92121 -9.92110 -9.92109 -9.92087 -9.92046 -9.91992 -9.91946 -9.91842 -9.91762 -9.91747 -9.91477 -9.91392 -9.91268 -9.91266 -9.91233 -9.91228 -9.91205 -9.90848 -9.90821 -9.90804 -9.90789 -9.90694 -9.90678 -9.90589 -9.90576 -9.90404 -0.82558 -0.80165 -0.78368 -0.77265 -0.75628 -0.73462 -0.71327 -0.70299 -0.69425 -0.69060 -0.66181 -0.65899 -0.65382 -0.64418 -0.58745 -0.58538 -0.57386 -0.55942 -0.55319 -0.54342 -0.52682 -0.51991 -0.49369 -0.48602 -0.47626 -0.46263 -0.45109 -0.44199 -0.43633 -0.42307 -0.41836 -0.41385 -0.39698 -0.39206 -0.38713 -0.38417 -0.38011 -0.37941 -0.37728 -0.37565 -0.36573 -0.35758 -0.35631 -0.34974 -0.33304 -0.33132 -0.32525 -0.32240 -0.32150 -0.31771 -0.30296 -0.30228 -0.29782 -0.28602 -0.28002 -0.27981 -0.26069 -0.25455 -0.24332 -0.23831 -0.21244 -0.20735 -0.19903 -0.18317 -0.10497 -0.07164 -0.06262 -0.04972 -0.03882 -0.02870 -0.00472 -0.00081 0.02032 0.06763 0.07486 0.07688 0.08426 0.08986 0.09610 0.09633 0.10397 0.11407 0.11738 0.12530 0.13067 0.13245 0.13362 0.13540 0.15625 0.15818 0.16292 0.16769 0.17055 0.17557 0.18049 0.19194 0.19927 0.20187 0.20427 0.20909 0.21379 0.21550 0.21836 0.22104 0.22638 0.23823 0.24128 0.24776 0.24808 0.25725 0.26251 0.26311 0.26431 0.26921 0.26967 0.27576 0.28261 0.28309 0.28970 0.29242 0.30033 0.30524 0.30541 0.31212 0.31485 0.31851 0.31955 0.32174 0.33245 0.33278 0.33605 0.34746 0.34760 0.35181 0.35538 0.35548 0.35805 0.36437 0.36620 0.36770 0.37117 0.37322 0.37979 0.38017 0.38201 0.38360 0.38655 0.39745 0.40178 0.40206 0.40493 0.40940 0.41265 0.41638 0.42140 0.42268 0.42480 0.43309 0.43849 0.44314 0.44905 0.45398 0.45771 0.45943 0.47028 0.48042 0.48854 0.49072 0.49610 0.50130 0.50326 0.51746 0.52083 0.53708 0.54569 0.55847 0.56605 0.57099 0.57516 0.57670 0.57871 0.58603 0.59786 0.60610 0.60944 0.61649 0.61870 0.63491 0.63580 0.64453 0.64702 0.65924 0.66342 0.66439 0.67374 0.68261 0.69262 0.70512 0.71150 0.71871 0.76166 0.77331 0.79007 0.81669 0.83397 0.84555 0.86810 0.87582 0.91541 0.92509 0.93734 0.95212 0.95383 0.95827 0.96230 0.97507 0.97932 0.98310 0.99124 1.00120 1.00259 1.01114 1.01458 1.01884 1.03776 1.06100 1.08031 1.09980 1.11482 1.13006 1.14146 1.14528 1.15362 1.16590 1.17562 1.19628 1.20457 1.22587 1.23901 1.24346 1.25026 1.25704 1.27468 1.28125 1.28628 1.31718 1.35310 1.36249 1.37381 1.40033 1.43002 1.43673 1.48502 1.50398 1.56538 1.58671 22.22842 22.41771 22.46151 22.46757 22.50408 22.53008 22.56798 22.57064 22.60021 22.60256 22.61238 22.63084 22.64721 22.65212 22.67824 22.68974 22.69626 22.72114 22.72912 22.74919 22.76771 22.77255 22.78362 22.79804 22.80535 22.82042 22.84874 22.85813 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 C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.179330 -0.158581 -0.680534 0.402699 0.369225 0.423872 0.421553 0.398850 0.228970 0.216289 -0.748974 0.256292 0.557616 -0.389596 -0.434313 -0.427115 -0.433562 -0.260519 -0.383651 -0.382218 -0.381558 -0.500373 -0.284042 -0.276941 -0.280319 -0.281004 -0.254715 -0.250218 0.236074 0.231801 0.228434 0.235274 0.233975 0.222857 0.230149 0.230550 0.231653 0.248878 0.229655 0.230191 0.230179 0.230408 0.230403 0.231718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.179330 -0.158581 -0.680534 0.402699 0.369225 0.423872 0.421553 0.398850 0.228970 0.216289 -0.512899 0.256292 0.557616 -0.157795 -0.205879 -0.191842 -0.199587 -0.037662 -0.153502 -0.151668 -0.149906 -0.251496 -0.054386 -0.046750 -0.050140 -0.050596 -0.024312 -0.018500 0.00000 2.39249758e-01 2.13443901e-02 1.92124793e-04 5.47952626e+02 2.60008176e+01 4.14344718e+02 1.93466986e-03 -2.63657549e-03 1.09153501e+02 -0.0012 0.0007 0.0011 2.9453 6.7138 10.4695 26.1335 51.6403 74.4024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0831 51.6205 74.3848 100.7409 112.9103 121.6306 123.1592 197.7059 218.1957 236.0743 243.7550 260.3404 290.5009 291.2582 307.2499 371.2100 401.1967 416.7497 421.0822 431.0899 453.9056 465.2762 481.0903 489.8114 516.0231 551.9578 571.9595 572.2100 577.0129 610.4505 611.6679 615.0082 645.7224 649.3854 650.8951 706.2384 730.4428 731.5493 734.1332 762.4871 771.2768 774.5149 779.8732 790.4195 802.4087 803.7120 843.1991 863.3420 869.0853 877.9322 882.0042 887.9126 907.4428 949.0270 952.1896 954.5483 959.3500 971.8462 980.3952 984.6711 990.8805 991.5651 993.3329 1034.8941 1037.0319 1044.9592 1051.7592 1071.4176 1072.1136 1085.8943 1111.1403 1130.4938 1158.1581 1175.4341 1177.0927 1180.0796 1185.2566 1212.4013 1220.9273 1236.5202 1253.0292 1271.5747 1292.9439 1295.6715 1302.1082 1329.2884 1350.8703 1372.7692 1388.5012 1399.3069 1404.3910 1416.5553 1420.4770 1437.3746 1442.4837 1447.7427 1460.3631 1477.7909 1481.5983 1511.5489 1515.4086 1534.9567 1565.3404 1574.7429 1602.8300 1603.8612 1615.1163 1618.5468 1621.6026 1628.4982 3119.7728 3128.5676 3129.7388 3130.6505 3133.3782 3143.4313 3146.1935 3149.3203 3151.6565 3155.1688 3161.1664 3164.3383 3169.6193 3174.3284 3206.0113 3210.2973 5.2645 4.4592 4.0128 3.7900 4.2142 5.5343 4.4860 4.3237 5.7002 3.9501 5.2189 4.6558 3.7249 5.5370 5.8178 4.7288 6.6979 3.3195 6.1053 3.1472 3.4187 5.9878 6.3696 3.0674 3.3160 3.5785 2.9784 6.3569 7.3456 7.0464 3.4194 6.9600 6.8220 3.1756 6.6134 5.7975 1.6872 6.4424 1.7347 1.3074 1.5250 2.2707 6.0487 1.8421 2.0224 6.0644 1.7298 1.5653 6.1982 1.5835 5.2947 2.2150 1.5819 1.5671 7.3677 1.5485 1.5313 1.8115 1.5637 1.3552 1.3427 7.3780 1.4482 2.6798 3.3862 2.3392 2.3601 8.2276 3.1855 2.2442 2.5172 1.9319 1.3900 1.1259 1.1120 1.1382 1.4440 1.4599 1.5458 2.3695 1.6146 2.0422 2.1198 1.9720 2.5680 2.4649 2.6063 3.9636 4.5083 4.6429 4.3496 3.5780 2.9493 2.9871 2.8125 2.7101 3.0295 3.3898 3.8154 4.4444 3.5152 4.8743 6.7095 7.5206 7.1596 7.1375 6.6503 6.0074 6.8308 7.1671 1.0871 1.0854 1.0868 1.0861 1.0871 1.0914 1.0941 1.0916 1.0918 1.0936 1.0989 1.1000 1.0944 1.0956 1.0910 1.0907 0.0021 0.0070 0.0131 0.0227 0.0317 0.0482 0.0401 0.0996 0.1599 0.1297 0.1827 0.1859 0.1852 0.2767 0.3236 0.3839 0.6352 0.3397 0.6378 0.3446 0.4150 0.7637 0.8686 0.4336 0.5202 0.6423 0.5741 1.2263 1.4409 1.5471 0.7538 1.5510 1.6759 0.7890 1.6508 1.7037 0.5304 2.0314 0.5508 0.4478 0.5345 0.8026 2.1675 0.6781 0.7672 2.3080 0.7246 0.6874 2.7583 0.7191 2.4268 1.0289 0.7675 0.8316 3.9358 0.8313 0.8304 1.0081 0.8856 0.7741 0.7767 4.2740 0.8419 1.6910 2.1456 1.5049 1.5382 5.5647 2.1573 1.5591 1.8311 1.4547 1.0985 0.9165 0.9078 0.9339 1.1952 1.2643 1.3576 2.1346 1.4936 1.9455 2.0878 1.9505 2.5653 2.5661 2.8022 4.4008 5.1210 5.3563 5.0545 4.2302 3.5062 3.6362 3.4479 3.3467 3.8067 4.3616 4.9345 5.9829 4.7562 6.7664 9.6863 10.9881 10.8371 10.8175 10.2211 9.2723 10.5831 11.1988 6.2342 6.2592 6.2719 6.2715 6.2883 6.3541 6.3807 6.3787 6.3898 6.4142 6.4701 6.4895 6.4782 6.5045 6.6071 6.6229 0.0181 0.4817 0.5220 0.1814 2.4981 0.2124 0.0378 0.0140 0.1093 1.1171 0.3373 0.3451 1.0730 0.3460 0.3426 0.0216 0.9283 1.1314 0.5260 8.8359 0.2782 0.2151 0.2539 2.9598 3.7843 4.1265 0.0053 13.0784 3.0416 11.3628 1.2722 2.4431 2.4620 2.5041 0.0876 0.0834 9.7032 0.0044 89.5017 90.9564 23.7842 19.6302 0.0673 75.2709 3.0378 0.0684 7.0009 2.8985 1.2516 3.0607 0.4514 3.6088 1.3771 0.9298 1.5521 0.0082 0.4698 12.7092 9.2571 0.1619 0.0023 1.7405 2.0631 9.4373 4.4352 5.8298 11.7715 0.4490 0.7814 5.9271 0.2414 1.6712 2.2724 1.5180 1.4946 1.4149 7.2189 4.0251 8.4799 11.9276 10.2722 3.3405 8.8139 2.3324 4.8481 1.5560 4.1899 4.0506 0.5826 0.6220 1.7520 27.8658 5.2584 30.9835 13.1504 1.6601 2.0821 17.9848 50.5917 6.4293 0.3953 20.1574 8.2284 1.3219 5.8150 13.5453 3.4676 0.6790 2.1345 0.0898 3.1147 0.1883 2.2578 1.6501 8.3937 30.1850 10.4338 11.1794 6.0483 28.5291 25.2188 54.8090 64.3541 12.9885 16.2591 15.6575 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 0.00 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